Compound Detail
CHEMBL364063
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Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL364063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVWSUPBEKULILJ-OBFLODNTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.8
MW (Da)
0.92
ALogP
11
HBA
6
HBD
199.8
PSA (Ų)
0.19
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of alpha5-beta1 integrin receptor in ELISA | 15974570 |
| Integrin alpha-V/beta-3 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor | 15974570 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma | 15974570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974570 | 10.1021/jm040224i | Integrin alpha-5/beta-1 | 1 |
| 15974570 | 10.1021/jm040224i | Integrin alpha-V/beta-3 | 1 |
| 15974570 | 10.1021/jm040224i | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine