Compound Detail
CHEMBL4642869
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N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4642869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMJMFGNEULHCIP-NJBQKBHSSA-N |
| Parent Compound | CHEMBL4650557 |
| Active Moiety | CHEMBL4650557 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
-1.63
ALogP
7
HBA
9
HBD
244.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.06 | 7.06 | 87.8 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 6.22 | 6.22 | 608.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 5.82 | 5.82 | 1499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to... | 32094009 |
| Integrin alpha-V/beta-5 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to... | 32094009 |
| Integrin alpha-5/beta-1 | IC50 | = | 87.8 | nM | 7.06 | Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to... | 32094009 |
| Integrin alpha-V/beta-6 | IC50 | = | 608.0 | nM | 6.22 | Inhibition of latency-associated peptide/TGF-beta binding to recombinant human i... | 32094009 |
| Integrin alpha-V/beta-8 | IC50 | = | 1499.0 | nM | 5.82 | Inhibition of latency-associated peptide/TGF-beta binding to recombinant human i... | 32094009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32094009 | 10.1016/j.bmcl.2020.127039 | HUVEC | 2 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-3 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-5 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-5/beta-1 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-6 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-8 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine