Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21 |
| MW: | 285.07 |
| Fraction sp3: | 0.07 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 46.92 |
| cLogP: | 3.0 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Enamine REAL: | Z1079977350 |
| Enamine Extended REAL: | s_22____294368____3020518 |
| Mcule: | MCULE-3750897783 |
| MolPort: | MolPort-047-549-577 |
| Activity Data | |
| IC50 (µM) - Fluorescence: | 8.30346802415843 |
| IC50 (µM) - RapidFire: | 4.2651979935473 |
| Trypsin IC50 (µM): | 99.0 |
| pIC50 (µM) - Fluorescence | 5.08074048242109 |
| Average Inhibition @ 20 µM - Fluorescence: | 74.18714 |
| Average Inhibition @ 50 µM - Fluorescence: | 87.70723 |
| Average Inhibition @ 50 µM - RapidFire: | 45.2787496881907 |
| Relative Solubility @ 20 µM: | 1.0 |
| Relative Solubility @ 100 µM: | 1.0 |
| Order Status | |
| Ordered: | 2020-05-17 |
| Synthesis Location: | enamine |
| Shipped: | 2020-06-16 |
Singel acyclic N-N bonds
ALE-HEI-f28a35b5-9
MAT-POS-06036648-7
MAT-POS-06036648-5
MAT-POS-06036648-4
MAT-POS-06036648-2
MAT-POS-06036648-8
MAT-POS-06036648-6
MAT-POS-06036648-1
MAT-POS-06036648-3
MAT-POS-06036648-9
MAT-POS-3b92565d-1
MAT-POS-3b92565d-13
MAT-POS-3b92565d-10
MAT-POS-3b92565d-9
MAT-POS-3b92565d-8
MAT-POS-3b92565d-7
MAT-POS-3b92565d-6
MAT-POS-3b92565d-3
MAT-POS-3b92565d-2
MAT-POS-3b92565d-12
MAT-POS-3b92565d-14
MAT-POS-3b92565d-11
MAT-POS-3b92565d-5
MAT-POS-3b92565d-4
BAR-COM-0f94fc3d-12
0.730
MAT-POS-3b92565d-11
0.630
BAR-COM-0f94fc3d-32
0.627
MAT-POS-3b92565d-10
0.595
JAN-GHE-5a013bed-3
0.583
MAT-POS-3b92565d-12
0.541
MAT-POS-c478e61b-1
0.541
BAR-COM-0f94fc3d-24
0.533
ALP-POS-8ed8d9ec-3
0.529
MAT-POS-bfb445d4-2
0.521
JAN-GHE-5a013bed-4
0.507
JAN-GHE-f4ca5a00-9
0.506
JAN-GHE-5a013bed-5
0.492
JAN-GHE-f4ca5a00-14
0.480
ALP-POS-a3de0cb1-12
0.479
MAT-POS-06036648-8
0.476
JAN-GHE-f4ca5a00-7
0.474
JAN-GHE-f4ca5a00-16
0.467
JAN-GHE-f4ca5a00-3
0.453
VLA-UNK-dc1d9354-1
0.436
BAR-COM-0f94fc3d-42
0.435
JAN-GHE-5a013bed-1
0.431
KRI-MAR-d2e3ef86-2
0.430
JAN-GHE-f4ca5a00-1
0.420
EDJ-MED-50fe53e8-3
0.418
JIN-POS-6dc588a4-9
0.418
BAR-COM-0f94fc3d-10
0.415
NAU-LAT-a5c7d7cb-11
0.412
MAT-POS-0c8fa4a7-3
0.410
JAN-GHE-f4ca5a00-17
0.405
JIN-POS-6dc588a4-1
0.405
BEN-DND-02317c5c-11
0.405
BEN-DND-61647d40-13
0.405
ALP-POS-3b848b35-3
0.405
VLA-UNK-4cf5aa07-1
0.403
JIN-POS-6dc588a4-7
0.400
VLA-UNK-4cf5aa07-2
0.397
JAN-GHE-5a013bed-8
0.397
JAN-GHE-5a013bed-11
0.397
JIN-POS-6dc588a4-17
0.395
JIN-POS-6dc588a4-21
0.390
VLA-UNK-411a133b-1
0.387
PET-UNK-8df914d1-4
0.387
NAU-LAT-e1818702-7
0.387
JAG-UCB-a3ef7265-17
0.387
MAT-POS-3b92565d-13
0.386
JAN-GHE-5a013bed-7
0.384
NAU-LAT-e1818702-10
0.384
NAU-LAT-e1818702-9
0.378
EDJ-MED-50fe53e8-2
0.378
MAT-POS-f7918075-6
0.378
BEN-DND-02317c5c-9
0.378
EDJ-MED-50fe53e8-4
0.378
EDG-MED-0da5ad92-15
0.377
JIN-POS-6dc588a4-5
0.375
JIN-POS-6dc588a4-24
0.373
VLA-UNK-411a133b-2
0.373
NAU-LAT-a5c7d7cb-12
0.370
JOH-UNI-6fede743-3
0.370
MAT-POS-bb423b95-6
0.370
JIN-POS-6dc588a4-19
0.370
BEN-DND-02317c5c-8
0.370
PET-UNK-e44ffd04-1
0.370
JAN-GHE-5a013bed-9
0.370
JAN-GHE-5a013bed-6
0.370
NAM-UNK-f7c77a48-3
0.370
BAR-COM-0f94fc3d-8
0.370
EDG-MED-0da5ad92-13
0.368
EDJ-MED-49816e9b-2
0.368
JAG-UCB-a3ef7265-15
0.368
MAT-POS-c478e61b-2
0.368
PET-UNK-8df914d1-2
0.366
VLA-UCB-1dbca3b4-2
0.366
BAR-COM-0f94fc3d-29
0.366
ALP-POS-a3de0cb1-7
0.366
ALP-POS-8b8a49e1-7
0.365
ALP-POS-bad7201a-8
0.365
PET-UNK-f92d7c0c-1
0.364
EDJ-MED-49816e9b-3
0.364
EDG-MED-0da5ad92-14
0.364
EDJ-MED-49816e9b-5
0.364
MIC-UNK-13557a72-1
0.364
PET-UNK-f92d7c0c-6
0.364
JAN-GHE-f4ca5a00-12
0.362
NAU-LAT-e1818702-1
0.362
AGN-NEW-c7b24fe3-1
0.362
EDJ-MED-c8e7a002-14
0.361
ALP-POS-6495d03e-7
0.361
NAU-LAT-e1818702-8
0.361
MAT-POS-0c8fa4a7-4
0.361
JOH-UNI-6fede743-4
0.361
PET-UNK-f92d7c0c-5
0.360
MIC-UNK-66895286-1
0.360
EDG-MED-0da5ad92-2
0.360
PET-UNK-f92d7c0c-4
0.360
BAR-COM-0f94fc3d-37
0.359
PET-UNK-8df914d1-5
0.358
ALP-POS-bad7201a-7
0.357
EDJ-MED-c8e7a002-17
0.357
EDJ-MED-c8e7a002-8
0.357