Compound Detail
CHEMBL5748399
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O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5748399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLBXWVBTUGYSGI-SFHVURJKSA-N |
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
2.22
ALogP
8
HBA
7
HBD
172.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
| Integrin alpha-5/beta-6 CHEMBL6066570 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Integrin alpha-5/alpha-8 CHEMBL6066569 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Integrin alpha-8/beta-1 CHEMBL6066586 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Integrin alpha-V/alpha-5 CHEMBL3430893 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine