Compound Detail
CHEMBL1077192
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COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
Basic Information
| ChEMBL ID | CHEMBL1077192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXCIDANYYUBZDI-HKBQPEDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
782.8
MW (Da)
4.08
ALogP
11
HBA
4
HBD
183.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assess... | 20172716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20172716 | 10.1016/j.bmcl.2010.01.150 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine