Compound Detail
CHEMBL4795994
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CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4c5ccccc5cc5ccccc45)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4795994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKXRNGZFXODFCT-RJISQBBCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
2.15
ALogP
7
HBA
10
HBD
260.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.33 | 6.33 | 471.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.59 | nM | 9.23 | Binding affinity to human integrin alphaVbeta3 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-V/beta-6 | IC50 | = | 32.0 | nM | 7.5 | Binding affinity to human integrin alphaVbeta6 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-V/beta-8 | IC50 | = | 193.0 | nM | 6.71 | Binding affinity to human integrin alphaVbeta8 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-5/beta-1 | IC50 | = | 471.0 | nM | 6.33 | Binding affinity to human integrin alpha5beta1 incubated for 1 hr by ELISA based... | 33356253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-3 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-5/beta-1 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Unchecked | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-6 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-8 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine