Compound Detail
CHEMBL3930523
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(=O)N(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3930523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAHPBFRSLVDBER-AFJIDDCJSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
5.30
ALogP
7
HBA
3
HBD
129.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 8.6 | 7.395 | 2.5 | 2 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 2.5 | nM | 8.6 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Coagulation factor VII | Ki | = | 2.5 | nM | 8.6 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Kallikrein-1 | Ki | = | 650.0 | nM | 6.19 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 27455395 |
| Coagulation factor VII | Ki | = | 650.0 | nM | 6.19 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
| Unchecked | Ki | = | 1300.0 | nM | 5.89 | Inhibition of trypsin (unknown origin) using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-... | 27455395 |
| Coagulation factor X | Ki | = | 6200.0 | nM | 5.21 | Inhibition of human factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as s... | 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