Compound Detail
CHEMBL1180969
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
N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1
Basic Information
| ChEMBL ID | CHEMBL1180969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEXQBLSMARBRMG-KRWDZBQOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
1.56
ALogP
6
HBA
6
HBD
174.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.48 | 10.48 | 0.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.033 | nM | 10.48 | Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-f... | 24568695 |
| Integrin alpha-V/beta-5 | IC50 | = | 72.0 | nM | 7.14 | Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-5/beta-1 | IC50 | = | 640.0 | nM | 6.19 | Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-ba... | 24568695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568695 | 10.1021/jm5000547 | Integrin alpha-IIb/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-5 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine