Compound Detail
CHEMBL4777693
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Basic Information
| ChEMBL ID | CHEMBL4777693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBDSUCKUKNOMFW-FVGYRXGTSA-N |
| Parent Compound | CHEMBL4802346 |
| Active Moiety | CHEMBL4802346 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
263.2
MW (Da)
0.16
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 8.12 | 8.09 | 7.6 | 2 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.48 | 6.38 | 331.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.... | 27726366 |
| Integrin alpha-4/beta-1 | IC50 | = | 8.8 | nM | 8.06 | Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduct... | 27726366 |
| Integrin alpha-5/beta-1 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells ... | 27726366 |
| Integrin alpha-5/beta-1 | IC50 | = | 525.0 | nM | 6.28 | Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in ... | 27726366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-4/beta-1 | 4 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-IIb/beta-3 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-3 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-5 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-6 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-5/beta-1 | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-L/beta-2 (LFA-1) | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | SK-MEL-24 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | MCF7 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HT-29 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | K562 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HEL | 1 |
Data from ChEMBL 36 via Core Engine