Compound Detail
CHEMBL2111839
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Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2N=CC=N2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL2111839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDRYYKCWQBJPBJ-RUANNXQISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
1.41
ALogP
11
HBA
4
HBD
200.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 CHEMBL2111443 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 1200.0 | nM | 5.92 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | IC50 | = | 9200.0 | nM | 5.04 | 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