Compound Detail
CHEMBL127492
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Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)[C@@H](CNC(=O)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL127492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICTXJDJNDUREMP-NRFUFCHMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
3.85
ALogP
8
HBA
4
HBD
162.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 CHEMBL2111443 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-1 | IC50 | = | 93.0 | nM | 7.03 | Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion o... | 14698164 |
| Integrin alpha-5/beta-1 | IC50 | = | 670.0 | nM | 6.17 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of platelet aggregation in human platelet-rich plasma alpha IIb beta-... | 14698164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-V/beta-1 | 1 |
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine