Compound Detail
CHEMBL1180976
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Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1180976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIPTRIPXHQDGW-IBGZPJMESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
2.28
ALogP
6
HBA
5
HBD
177.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-f... | 24568695 |
| Integrin alpha-V/beta-3 | IC50 | = | 3.5 | nM | 8.46 | Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-5/beta-1 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-V/beta-5 | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-ba... | 24568695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568695 | 10.1021/jm5000547 | Integrin alpha-IIb/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-5 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine