Compound Detail
CHEMBL369635
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
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL369635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRXOSTDCWWZMCS-DPZBCOQUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
2.90
ALogP
6
HBA
7
HBD
203.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.22 | 8.72 | 0.6 | 2 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of integrin alpha4-beta1 binding to VCAM-Ig | 10072689 |
| Integrin alpha-4/beta-1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells | 10072689 |
| Integrin alpha-4/beta-7 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of integrin alpha4-beta7 adhesion to JY cells | 10072689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10072689 | 10.1021/jm980673g | Integrin alpha-4/beta-1 | 3 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-4/beta-7 | 1 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-5/beta-1 | 1 |
| 10072689 | 10.1021/jm980673g | Unchecked | 1 |
| 10072689 | 10.1021/jm980673g | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
| 10072689 | 10.1021/jm980673g | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine