isothiourea-1t


SMILES CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight (Da) 406.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 3OE6 3ODU 3OE8 3OE9

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pIC50 8.0 8.05 8.1 Guide to Pharmacology
CXCR4 CXCR4 Human Chemokine A pEC50 9.0 9.0 9.0 Guide to Pharmacology
CXCR4 CXCR4 Rat Chemokine A pIC50 7.96 7.96 7.96 Guide to Pharmacology
CXCR4 CXCR4 Rat Chemokine A pIC50 7.96 7.96 7.96 ChEMBL
CXCR4 CXCR4 Human Chemokine A pIC50 4.49 6.72 8.96 ChEMBL