Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2017800

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#CC1=C(SCc2cccc(N3CCOCC3)c2)SC(c2cc(O)ccc2O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017800
Phase Preclinical
Structure Type MOL
InChI Key BBBSFJMLOSWVDM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.46
ALogP
8
HBA
3
HBD
105.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4S2
MW 455.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galactokinase
CHEMBL1293257
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galactokinase IC50 = 900.0 nM 6.05 Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay 22125663

Literature References

PubMed DOI Target Context # Activities
22125663 10.1021/ml200131j Galactokinase 3
22125663 10.1021/ml200131j ADMET 1

Data from ChEMBL 36 via Core Engine