Compound Detail
CHEMBL4446073
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4446073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOUMOHZFKYZERP-IHWYPQMZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
127.1
MW (Da)
-0.53
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.12
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | EC50 | 7.12 | 6.965 | 75.6 | 2 |
| Integrin alpha-4/beta-1 CHEMBL1907599 | EC50 | 6.59 | 6.59 | 255.0 | 1 |
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 6.53 | 6.53 | 294.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 29.0 | nM | 7.54 | Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro... | 31670514 |
| Integrin alpha-V/beta-3 | EC50 | = | 75.6 | nM | 7.12 | Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells asses... | 31670514 |
| Integrin alpha-V/beta-3 | EC50 | = | 154.0 | nM | 6.81 | Agonist activity at alphaVbeta3 integrin receptor in human Saos-2 cells assessed... | 31670514 |
| Integrin alpha-4/beta-1 | EC50 | = | 255.0 | nM | 6.59 | Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... | 31670514 |
| Integrin alpha-4/beta-1 | IC50 | = | 294.0 | nM | 6.53 | Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for... | 31670514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-V/beta-3 | 8 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-4/beta-1 | 2 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-5/beta-1 | 2 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
Data from ChEMBL 36 via Core Engine