Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1 |
| MW: | 237.04 |
| Fraction sp3: | 0.11 |
| HBA: | 4 |
| HBD: | 2 |
| Rotatable Bonds: | 3 |
| TPSA: | 83.56 |
| cLogP: | 1.03 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Enamine SCR: | Z1097410173 |
| Enamine REAL: | Z1097410173 |
| Enamine Extended REAL: | s_22____5062794____3020518 |
| Mcule: | MCULE-3216247488 |
| Mcule Ultimate: | HFAVJGNWJPFAGR-UHFFFAOYSA-N |
| Activity Data | |
| IC50 (µM) - Fluorescence: | 45.2867094312225 |
| Trypsin IC50 (µM): | 99.0 |
| Order Status | |
| Ordered: | 2020-05-17 |
| Synthesis Location: | enamine |
| Shipped: | 2020-06-16 |
ALE-HEI-f28a35b5-9
JAN-GHE-5a013bed-9
0.508
PET-UNK-158bee2a-2
0.508
VLA-UNK-411a133b-2
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VLA-UNK-411a133b-1
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NAU-LAT-e1818702-10
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JAN-GHE-5a013bed-7
0.500
EDG-MED-0da5ad92-21
0.500
EDG-MED-0da5ad92-2
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MIC-UNK-66895286-1
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JAN-GHE-5a013bed-8
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EDG-MED-0da5ad92-15
0.485
JAN-GHE-5a013bed-10
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JAN-GHE-5a013bed-6
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EDJ-MED-c8e7a002-14
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JIN-POS-6dc588a4-4
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SAM-UNK-2684b532-12
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EDJ-MED-49816e9b-2
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EDG-MED-0da5ad92-16
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JAG-UCB-a3ef7265-15
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NAU-LAT-e1818702-7
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JAG-UCB-a3ef7265-17
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ALP-POS-95b75b4d-8
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SAM-UNK-2684b532-13
0.477
MAT-POS-199e2e7c-2
0.472
ANN-UNI-98d2bf15-3
0.471
AGN-NEW-c7b24fe3-5
0.471
JOH-UNI-abfda500-5
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ALP-POS-95b75b4d-6
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EDG-MED-0da5ad92-14
0.470
EDJ-MED-49816e9b-5
0.470
PET-UNK-158bee2a-4
0.469
TRY-UNI-714a760b-6
0.463
EDJ-MED-c8e7a002-13
0.458
MAT-POS-f7918075-6
0.458
EDJ-MED-50fe53e8-2
0.458
RUB-POS-1325a9ea-13
0.458
RUB-POS-1325a9ea-19
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MIC-UNK-d935700b-1
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EDG-MED-0da5ad92-18
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PET-UNK-158bee2a-3
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EDG-MED-0da5ad92-13
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PET-UNK-8df914d1-4
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EDJ-MED-c8e7a002-10
0.452
EDJ-MED-c8e7a002-16
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JIN-POS-6dc588a4-19
0.451
BEN-DND-02317c5c-8
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VLA-UCB-00f2c2b3-7
0.451
NAU-LAT-a5c7d7cb-10
0.451
EDJ-MED-c8e7a002-11
0.451
PET-UNK-e44ffd04-1
0.451
JOH-UNI-6fede743-3
0.451
MAT-POS-bb423b95-6
0.451
NAU-LAT-a5c7d7cb-12
0.451
JOH-UNI-abfda500-4
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PET-UNK-158bee2a-1
0.449
VLA-UNK-4cf5aa07-1
0.449
AGN-NEW-c7b24fe3-4
0.449
EDG-MED-0da5ad92-12
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EDJ-MED-49816e9b-3
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EDJ-MED-c8e7a002-2
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EDJ-MED-c8e7a002-15
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EDJ-MED-c8e7a002-12
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JIN-POS-6dc588a4-2
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MAK-UNK-6ca90168-23
0.443
JAN-GHE-f4ca5a00-12
0.443
NAU-LAT-e1818702-1
0.443
VLA-UNK-4cf5aa07-2
0.443
AGN-NEW-c7b24fe3-1
0.443
PET-UNK-8df914d1-3
0.441
MIC-UNK-42806bd5-2
0.439
ALP-POS-90e38439-3
0.439
ALP-POS-8b8a49e1-5
0.439
RUB-POS-1325a9ea-12
0.438
SAM-UNK-2684b532-11
0.437
JIN-POS-6dc588a4-3
0.437
MAT-POS-bb423b95-5
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JAN-GHE-5a013bed-5
0.435
ABI-SAT-4d06482b-2
0.435
EDJ-MED-c8e7a002-3
0.434
JAN-GHE-5a013bed-4
0.433
MAT-POS-f7918075-5
0.432
JIN-POS-6dc588a4-10
0.432
MIC-UNK-d935700b-2
0.432
EDJ-MED-c8e7a002-8
0.432
EDJ-MED-c8e7a002-9
0.432
EDJ-MED-c8e7a002-17
0.432
EDJ-MED-6e43a462-5
0.432
EDJ-MED-6e43a462-4
0.432
EDJ-MED-6e43a462-6
0.432
ALP-POS-95b75b4d-7
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ALP-POS-3b848b35-3
0.431
TRY-UNI-714a760b-3
0.429
RUB-POS-1325a9ea-22
0.429
EDG-MED-0da5ad92-17
0.429
MAT-POS-f7918075-8
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MAT-POS-f7918075-3
0.427
MIC-UNK-08cd9c58-1
0.427
MAT-POS-bb423b95-9
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PET-UNK-8df914d1-2
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MAT-POS-bb423b95-1
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