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

CHEMBL4545491

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
CN(C)C(=S)N/N=C/c1ncccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545491
Phase Preclinical
Structure Type MOL
InChI Key KXOHISIBVWKXAB-MDWZMJQESA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

251.4
MW (Da)
0.92
ALogP
4
HBA
1
HBD
43.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N5S
MW 251.36
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.74

Activity Summary

IC50 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.15 8.15 7.0 1
SW480
CHEMBL612544
 IC50 7.52 7.41 30.0 2
Unchecked
CHEMBL612545
 IC50 7.39 7.39 41.0 1
KB 3-1
CHEMBL614590
 IC50 7.22 7.22 60.0 1
WI-38
CHEMBL614391
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 7.0 nM 8.15 Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 30.0 nM 7.52 Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b... 27336684
Unchecked IC50 = 41.0 nM 7.39 Cytotoxicity against human KBC1 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 50.0 nM 7.3 Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay 27336684
KB 3-1 IC50 = 60.0 nM 7.22 Cytotoxicity against human KB-3-1 cells incubated for 72 hrs by MTT assay 27336684
WI-38 IC50 = 1000.0 nM 6.0 Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay 27336684

Literature References

PubMed DOI Target Context # Activities
27336684 10.1021/acs.jmedchem.6b00342 SW480 5
27336684 10.1021/acs.jmedchem.6b00342 A2780 2
27336684 10.1021/acs.jmedchem.6b00342 Unchecked 2
27336684 10.1021/acs.jmedchem.6b00342 HL-60 2
27336684 10.1021/acs.jmedchem.6b00342 No relevant target 1
27336684 10.1021/acs.jmedchem.6b00342 KB 3-1 1
27336684 10.1021/acs.jmedchem.6b00342 WI-38 1

Data from ChEMBL 36 via Core Engine