Isothiourea-1t

Chemical Properties

SMILES CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight 406.2

Drug Properties

Type Small molecule
Endogenous No
Approved No
InChIKey OOSUDWRRWZVFEB-UHFFFAOYSA-N

Database Connections

External Links
Structure pdb 3ODU 3OE6 3OE8 3OE9


Bioactivity

Receptor Experimental Data 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 6.77 8.96 ChEMBL