Compound Detail
CHEMBL4589933
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C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(O[C@@H]3CCOC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
Basic Information
| ChEMBL ID | CHEMBL4589933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWTMANCVOUNUAR-GINNMVSJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.93
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 12.59 | nM | 7.9 | Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-5 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-8 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-1 | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cell... | 31381331 |
| Integrin alpha-V/beta-3 | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cell... | 31381331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381331 | 10.1021/acs.jmedchem.9b00819 | No relevant target | 3 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-1 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-3 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-5 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-8 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-6 | 1 |
Data from ChEMBL 36 via Core Engine