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

CHEMBL3329557

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
Cc1ccc(Nc2nn3c(-c4ccncc4)nnc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329557
Phase Preclinical
Structure Type MOL
InChI Key PMOATINHRMNXBC-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.30
ALogP
7
HBA
1
HBD
68.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N6S
MW 308.37
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -2.48

Activity Summary

IC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.92 6.228 120.0 5
HepG2
CHEMBL395
 IC50 6.51 6.51 312.0 1
NUGC
CHEMBL614207
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Cytotoxicity against human MCF cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 277.0 nM 6.56 Cytotoxicity against human HA22T cells after 24 hrs by SRB assay 25147148
HepG2 IC50 = 312.0 nM 6.51 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 480.0 nM 6.32 Cytotoxicity against human WI38 cells after 24 hrs by SRB assay 25147148
NUGC IC50 = 540.0 nM 6.27 Cytotoxicity against human NUGC cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 1380.0 nM 5.86 Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 3283.0 nM 5.48 Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay 25147148

Literature References

PubMed DOI Target Context # Activities
25147148 10.1016/j.ejmech.2014.08.047 NON-PROTEIN TARGET 5
25147148 10.1016/j.ejmech.2014.08.047 NUGC 1
25147148 10.1016/j.ejmech.2014.08.047 HepG2 1

Data from ChEMBL 36 via Core Engine