Compound Detail
CHEMBL395150
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Cc1ccccc1NC(=O)Nc1ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL395150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLCABSOQRLNJOS-BLEJJPLMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
796.9
MW (Da)
4.18
ALogP
8
HBA
8
HBD
250.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.43 | 10.43 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.0372 | nM | 10.43 | Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion ... | 17948981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17948981 | 10.1021/jm070790o | No relevant target | 1 |
| 17948981 | 10.1021/jm070790o | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine