Compound Detail
CHEMBL2071605
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL2071605 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LAROZEWEPNAWMD-HAGHYFMRSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
619.7
MW (Da)
-3.13
ALogP
9
HBA
11
HBD
290.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.45
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.45 | 7.15 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | Ki | = | 2.27 | nM | 8.64 | Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by ... | 22871580 |
| Integrin alpha-V/beta-3 | IC50 | = | 3.52 | nM | 8.45 | Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by ... | 22871580 |
| Integrin alpha-V/beta-3 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronecti... | 34967607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Integrin alpha-V/beta-3 | 2 |
| 34967607 | 10.1021/acs.jmedchem.1c01468 | Integrin alpha-V/beta-3 | 2 |
| 34967607 | 10.1021/acs.jmedchem.1c01468 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine