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

CHEMBL3250265

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
COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3250265
Phase Preclinical
Structure Type MOL
InChI Key BUKLFMWIAUNZPZ-WOJGMQOQSA-N
14
Targets
24
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.80
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4OS
MW 300.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.95

Activity Summary

IC50 24 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 7.85 7.5325 14.1 4
Unchecked
CHEMBL612545
 IC50 7.55 7.53 28.2 2
MGC-803
CHEMBL3706566
 IC50 7.51 7.51 31.0 1
A2780
CHEMBL614004
 IC50 7.34 7.34 45.7 2
MES-SA
CHEMBL614343
 IC50 6.64 6.545 229.1 4
SGC-7901
CHEMBL614909
 IC50 6.64 6.64 231.0 1
BGC-823
CHEMBL614526
 IC50 6.59 6.59 257.0 1
A549
CHEMBL392
 IC50 6.57 6.57 271.0 1
GES1
CHEMBL4296415
 IC50 6.31 6.31 488.0 1
EC9706
CHEMBL4296412
 IC50 6.3 6.3 501.0 1
KB 3-1
CHEMBL614590
 IC50 6.16 6.09 691.8 2
HGC-27
CHEMBL1075463
 IC50 6.07 6.07 846.0 1
KB-V1
CHEMBL4296451
 IC50 5.98 5.87 1047.1 2
MCF7
CHEMBL387
 IC50 5.31 5.31 4857.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 14.2 nM 7.85 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 14.13 nM 7.85 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
Unchecked IC50 = 28.18 nM 7.55 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MGC-803 IC50 = 31.0 nM 7.51 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32438199
Unchecked IC50 = 31.0 nM 7.51 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
A2780 IC50 = 45.71 nM 7.34 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 46.0 nM 7.34 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 57.54 nM 7.24 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 64.0 nM 7.19 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
SGC-7901 IC50 = 231.0 nM 6.64 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 32438199
MES-SA IC50 = 229.09 nM 6.64 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 250.0 nM 6.6 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
BGC-823 IC50 = 257.0 nM 6.59 Antiproliferative activity against human BGC-823 cells assessed as reduction in ... 32438199
A549 IC50 = 271.0 nM 6.57 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32438199
MES-SA IC50 = 338.84 nM 6.47 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 340.0 nM 6.47 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
GES1 IC50 = 488.0 nM 6.31 Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... 32438199
EC9706 IC50 = 501.0 nM 6.3 Antiproliferative activity against human EC9706 cells assessed as reduction in c... 32438199
KB 3-1 IC50 = 691.83 nM 6.16 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
HGC-27 IC50 = 846.0 nM 6.07 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 32438199

Literature References

PubMed DOI Target Context # Activities
32438199 10.1016/j.ejmech.2020.112349 MGC-803 42
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 6
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 4
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 4
376848 10.1021/jm00193a020 Plasmodium berghei 3
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
32438199 10.1016/j.ejmech.2020.112349 GES1 1
32438199 10.1016/j.ejmech.2020.112349 Unchecked 1
32438199 10.1016/j.ejmech.2020.112349 HGC-27 1
32438199 10.1016/j.ejmech.2020.112349 SGC-7901 1
32438199 10.1016/j.ejmech.2020.112349 BGC-823 1
32438199 10.1016/j.ejmech.2020.112349 EC9706 1
32438199 10.1016/j.ejmech.2020.112349 A549 1
32438199 10.1016/j.ejmech.2020.112349 MCF7 1

Data from ChEMBL 36 via Core Engine