Compound Detail
CHEMBL3951940
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3951940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRNRMCAVLZYWDN-JCOAXYOVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
6.00
ALogP
8
HBA
3
HBD
127.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 2.2 | nM | 8.66 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Kallikrein-1 | Ki | = | 200.0 | nM | 6.7 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 27455395 |
| Unchecked | Ki | = | 1600.0 | nM | 5.8 | Inhibition of trypsin (unknown origin) using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-... | 27455395 |
| Coagulation factor X | Ki | = | 2000.0 | nM | 5.7 | Inhibition of human factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as s... | 27455395 |
| Coagulation factor XI | Ki | = | 3100.0 | nM | 5.51 | Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA as substrate assessed a... | 27455395 |
| Prothrombin | Ki | = | 9000.0 | nM | 5.05 | Inhibition of alpha-thrombin (unknown origin) using pyroGlu-Pro-Arg-pNA as subst... | 27455395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor VII/tissue factor | 2 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Kallikrein-1 | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Unchecked | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Prothrombin | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor XI | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor X | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine