Molecule Details
InChIKeyUSYYNLPEWBGIMJ-ICTDUYRTSA-N
Canonical SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
Clinical Status Data-mined Candidate
Targets (Human+Pathogen)2
Pfam Stratification Cross-Family
Avg pChEMBL8.51
SourceChEMBL;BindingDB
2D Structure
2D structure
Activity Profile
DrugBank Annotations
DrugBank ID DB15791
Drug NameMK-0668
CAS Number865110-07-2
Groups experimental
ATC Codes nan
Descriptionnan
Categories: Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Nicotinic Acids Pyridines
Cross-references: CHEMBL506044 ChemSpider: 9608787 ZINC: ZINC000049898142
Target Activities (2)
Target Gene Organism Category Pfam pChEMBL Type Source
P05556 ITGB1 Homo sapiens Human PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 8.5 IC50 ChEMBL
P13612 ITGA4 Homo sapiens Human PF01839 PF08441 PF20805 PF20806 8.5 IC50 ChEMBL;BindingDB
DrugBank Target Actions (3)
Target Gene Target Name Action Type
P13612 ITGA4 VLA-4 (very late antigen-4) binder targets
P05556 ITGB1 Integrin beta-1 inhibitor targets
P13612 ITGA4 Integrin alpha-4 inhibitor targets