Compound Detail
CHEMBL304683
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N#Cc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL304683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNEXEAOIWBIZMC-YDAXCOIMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
835.8
MW (Da)
6.26
ALogP
7
HBA
7
HBD
193.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 7.16 | 6.2533 | 70.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 70.0 | nM | 7.16 | In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a co... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 480.0 | nM | 6.32 | In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at ... | 11514149 |
| Proteinase-activated receptor 1 | IC50 | = | 5300.0 | nM | 5.28 | In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentratio... | 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