Compound Detail
CHEMBL304120
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL304120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFEZJBGSVAHFPT-UWXQCODUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
804.9
MW (Da)
5.13
ALogP
8
HBA
7
HBD
212.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.89 | 6.02 | 130.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 130.0 | nM | 6.89 | In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a co... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 1100.0 | nM | 5.96 | In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentratio... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 6100.0 | nM | 5.21 | In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at ... | 11514149 |
| Homo sapiens | IC50 | = | 16500.0 | nM | 4.78 | 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