Compound Detail
CHEMBL4643939
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N=C(N)NCCC[C@@H]1NC(=O)CC2(CCCCC2)CNC(=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 | CHEMBL4643939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSIIVKDPQBOVIB-JDCPXUKWSA-N |
| Parent Compound | CHEMBL4650628 |
| Active Moiety | CHEMBL4650628 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
-0.99
ALogP
7
HBA
9
HBD
244.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.52 | 6.52 | 303.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.21 | 6.21 | 623.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.18 | 6.18 | 657.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 5.4 | 5.4 | 3949.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 9.9 | nM | 8.0 | Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to... | 32094009 |
| Integrin alpha-V/beta-5 | IC50 | = | 303.0 | nM | 6.52 | Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to... | 32094009 |
| Integrin alpha-5/beta-1 | IC50 | = | 623.0 | nM | 6.21 | Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to... | 32094009 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 657.0 | nM | 6.18 | Inhibition of fibrinogen binding to human platelet integrin alpha2b beta3 by ELI... | 32094009 |
| Integrin alpha-V/beta-6 | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of latency-associated peptide/TGF-beta binding to recombinant human i... | 32094009 |
| Integrin alpha-V/beta-8 | IC50 | = | 3949.0 | nM | 5.4 | 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 | Unchecked | 5 |
| 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