Compound Detail
CHEMBL431208
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CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCC(C)(C)CN3)c2)CC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL431208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGVKLGFDHDXKFL-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.35
ALogP
8
HBA
4
HBD
135.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.38 | nM | 9.42 | Inhibitory activity was determined against human vitronectin receptor (alpha V b... | 15109653 |
| Homo sapiens | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human vascular smooth muscle proliferation was determined | 15109653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-V/beta-3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-IIb/beta-3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine