Molecule Details

NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1
MW: 403.15
Fraction sp3: 0.14
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 77.04
cLogP: 3.7
Covalent Warhead:
Covalent Fragment:
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2020-05-26
Synthesis Location: sai
Shipped: 2020-08-05

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1

ALP-POS-c0c213c9-11
0.675

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1

ALP-POS-c0c213c9-12
0.644

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1

ALP-POS-c59291d4-1
0.573

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NCc1cn(CC(=O)N(CC(=O)N2CCNCC2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-7
0.533

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1

RAL-THA-d07c7800-2
0.515

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NCc1cn(CC(=O)N(Cc2cscn2)c2ccc(-c3ccccc3)nc2)nn1

ALP-POS-c0c213c9-4
0.505

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.435

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CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c0c213c9-6
0.434

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1

RAL-THA-d07c7800-5
0.423

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.421

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Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C

PET-UNK-b75fdf9f-3
0.418

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nncc2-c2ccccc2)cc1

RAL-THA-d07c7800-1
0.417

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnn2)cc1

RAL-THA-d07c7800-3
0.417

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.414

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1
0.412

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.406

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.406

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CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.404

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.400

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.398

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.398

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CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-1901c25b-2
0.396

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CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ROB-IMP-e811baff-1
0.394

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CC(C)Cc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-24
0.392

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CN(CCO)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-26
0.392

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.389

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CCC1(c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)CC1

RUT-UNI-630c5802-27
0.385

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.377

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2
0.377

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-4
0.377

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Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-3
0.371

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COc1ccc(N(Cc2ccsc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-10
0.371

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-2
0.369

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3
0.367

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.364

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cc(CF)c(-c2ccccc2)c(F)c1F

HOL-KAN-828c7b64-1
0.363

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.362

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

MAT-POS-ffe83904-1
0.357

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Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1

RUT-UNI-630c5802-25
0.357

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.356

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.352

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Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.350

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.340

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

PET-UNK-b75fdf9f-2
0.340

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Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.333

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-8
0.333

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2
0.327

View
O=C(Cc1n[nH]c2ccccc12)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-12
0.316

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CCC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-20
0.311

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O=C(Cn1nnc2c1CCNC2)N(CC1CCOC1)c1ccc(-c2ccccc2)cc1

ALP-POS-c0c213c9-8
0.310

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O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.306

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CC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-17
0.305

View
O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-3
0.304

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CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-21
0.299

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C=C(C(=O)N(Cc1ccsc1)c1ccc(N(C)C)cc1)c1cncc2ccccc12

NIR-WEI-75ed5c39-1
0.294

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CC(CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21)N(C)C

RUT-UNI-630c5802-18
0.292

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.291

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Nc1ccc(CCC(=O)N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-23
0.288

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1

PET-UNK-55f647aa-1
0.288

View
c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.287

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CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.282

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-1
0.282

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COC(C)CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-19
0.278

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1

ALP-POS-c0c213c9-15
0.273

View
Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.271

View
CN(C)c1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-1
0.269

View
Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.264

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.261

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-5
0.261

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.259

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.258

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-a3de0cb1-10
0.257

View
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.257

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-a3de0cb1-9
0.257

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-8ed8d9ec-13
0.257

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.255

View
O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-4
0.255

View
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-9
0.254

View
O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1

NAU-LAT-ec9c7557-6
0.252

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.252

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.252

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.252

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-6
0.252

View
Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.248

View
CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-2
0.248

View
O=C(Cn1nnc2ccccc21)N(Cc1csc(O)c1)c1cc(CF)c(-c2ccccc2)c(Cl)c1F

HOL-KAN-47917554-1
0.244

View
O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.242

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.241

View
CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.239

View
O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.239

View
Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.237

View
c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.237

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.236

View
C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.236

View
Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-12
0.235

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1

ALP-POS-c0c213c9-18
0.235

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.233

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.233

View
O=C(CN(C(=O)Cn1ccnn1)c1ccc(-c2ccccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-20
0.233

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.233

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Discussion: