Compound Detail
CHEMBL357486
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N=C(N)NCc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL357486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRJYDNULLGUVOY-LMOVPXPDSA-N |
| Parent Compound | CHEMBL1184585 |
| Active Moiety | CHEMBL1184585 |
2
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 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.4 | 9.04 | 0.0 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of fibrinogen binding to integrin alphaV-beta3 receptor | 12565960 |
| Integrin alpha-V/beta-5 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta... | 12565960 |
| Integrin alpha-V/beta-3 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3 | 12565960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565960 | 10.1016/s0960-894x(02)00942-3 | Integrin alpha-V/beta-3 | 2 |
| 12565960 | 10.1016/s0960-894x(02)00942-3 | Integrin alpha-IIb/beta-3 | 1 |
| 12565960 | 10.1016/s0960-894x(02)00942-3 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 12565960 | 10.1016/s0960-894x(02)00942-3 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine