Compound Detail
CHEMBL63402
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COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL63402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZYFVXZKRSFZGS-YDAXCOIMSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
796.0
MW (Da)
5.40
ALogP
7
HBA
6
HBD
181.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.19 | 5.71 | 640.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 4.9 | 4.66 | 12500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 640.0 | nM | 6.19 | In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a co... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 2600.0 | nM | 5.58 | In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentratio... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 4400.0 | nM | 5.36 | In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at ... | 11514149 |
| Homo sapiens | IC50 | = | 12500.0 | nM | 4.9 | In vitro inhibition of human platelet aggregation induced by thromboxane mimetic... | 11514149 |
| Homo sapiens | IC50 | = | 37600.0 | nM | 4.42 | In vitro inhibition of human platelet aggregation induced by 3 ug/ml collagen. | 11514149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11514149 | 10.1016/s0960-894x(01)00378-x | Proteinase-activated receptor 1 | 3 |
| 11514149 | 10.1016/s0960-894x(01)00378-x | Homo sapiens | 2 |
Data from ChEMBL 36 via Core Engine