Compound Detail
CHEMBL7627
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COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CNC4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL7627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KERHFSAJXXAEGS-ZAQUEYBZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
804.0
MW (Da)
5.46
ALogP
7
HBA
7
HBD
189.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Kd 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Kd | 7.97 | 7.97 | 10.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 4.985 | 2200.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
| Collagenase CHEMBL2095216 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Kd | = | 10.7 | nM | 7.97 | Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-P... | 11297447 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | In vitro antagonist activity against SFLLRN-NH2 induced gel-filtered platelet (G... | 11297447 |
| Prothrombin | IC50 | = | 17800.0 | nM | 4.75 | In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP... | 11297447 |
| Collagenase | IC50 | = | 41400.0 | nM | 4.38 | In vitro antagonist activity against collagenase induced gel-filtered platelet (... | 11297447 |
| Unchecked | IC50 | = | 49100.0 | nM | 4.31 | In vitro antagonist activity against U-46,619 induced gel-filtered Platelet (GFP... | 11297447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11297447 | 10.1021/jm000506s | Unchecked | 2 |
| 11297447 | 10.1021/jm000506s | Prothrombin | 1 |
| 11297447 | 10.1021/jm000506s | Collagenase | 1 |
| 11297447 | 10.1021/jm000506s | Proteinase-activated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine