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

CHEMBL450536

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
Nn1c(-c2ccc(-c3ccccc3)s2)n[nH]c1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450536
Phase Preclinical
Structure Type MOL
InChI Key JELRVIOFWGETTC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
3.05
ALogP
5
HBA
2
HBD
59.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N4S2
MW 274.37
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.60

Activity Summary

IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBL
CHEMBL614233
 IC50 7.92 7.92 12.0 1
ADMET
CHEMBL612558
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBL IC50 = 12.0 nM 7.92 Cytotoxicity against PBL isolated from solid form of Graffi myeloid tumor bearin... 18439727
ADMET IC50 = 240.0 nM 6.62 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster thymocyt... 18439727

Literature References

PubMed DOI Target Context # Activities
18439727 10.1016/j.ejmech.2008.03.006 ADMET 10
18439727 10.1016/j.ejmech.2008.03.006 PBL 6

Data from ChEMBL 36 via Core Engine