Compound Detail
CHEMBL428311
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL428311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNSZHTAQLGVRHC-UWXQCODUSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
846.8
MW (Da)
6.67
ALogP
6
HBA
7
HBD
169.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.75
Kd 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Kd | 9.09 | 9.09 | 0.8 | 1 |
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 6.75 | 6.36 | 180.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Kd | = | 0.82 | nM | 9.09 | Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-P... | 11297447 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | In vitro antagonist activity against SFLLRN-NH2 induced gel-filtered platelet (G... | 11297447 |
| Proteinase-activated receptor 1 | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a co... | 11514149 |
| Prothrombin | IC50 | = | 570.0 | nM | 6.24 | In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP... | 11297447 |
| Proteinase-activated receptor 1 | IC50 | = | 570.0 | nM | 6.24 | In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at ... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 820.0 | nM | 6.09 | In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentratio... | 11514149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11297447 | 10.1021/jm000506s | Unchecked | 4 |
| 11514149 | 10.1016/s0960-894x(01)00378-x | Proteinase-activated receptor 1 | 3 |
| 11514149 | 10.1016/s0960-894x(01)00378-x | Homo sapiens | 2 |
| 11297447 | 10.1021/jm000506s | Prothrombin | 1 |
| 11297447 | 10.1021/jm000506s | Collagenase | 1 |
| 11297447 | 10.1021/jm000506s | Proteinase-activated receptor 1 | 1 |
| 11297447 | 10.1021/jm000506s | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine