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

CHEMBL4278147

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
COc1c(/C=C/C(=O)NC2CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278147
Phase Preclinical
Structure Type MOL
InChI Key XYWWXFDZBMSDJJ-VOTSOKGWSA-N
16
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.58
ALogP
7
HBA
2
HBD
103.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O6S2
MW 422.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

IC50 20 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 6.64 6.005 230.0 2
NCI-H1792
CHEMBL1075525
 IC50 5.92 5.92 1200.0 1
NCI-H1993
CHEMBL1075527
 IC50 5.92 5.92 1200.0 1
NCI-H2122
CHEMBL1075533
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
HCC44
CHEMBL4296385
 IC50 5.92 5.92 1200.0 1
HCC515
CHEMBL4296386
 IC50 5.92 5.92 1200.0 1
NCI-H1373
CHEMBL4296389
 IC50 5.92 5.92 1200.0 1
NCI-H1944
CHEMBL4296390
 IC50 5.92 5.92 1200.0 1
NCI-H157
CHEMBL614783
 IC50 5.92 5.92 1200.0 1
NCI-H23
CHEMBL614997
 IC50 5.92 5.92 1200.0 1
Non-small cell lung cancer cell line
CHEMBL615002
 IC50 5.92 5.2725 1200.0 4
NCI-H661
CHEMBL1075544
 IC50 4.45 4.45 35700.0 1
HCC95
CHEMBL4296387
 IC50 4.45 4.45 35700.0 1
NCI-H1975
CHEMBL614348
 IC50 4.45 4.45 35700.0 1
NCI-H226
CHEMBL614740
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 230.0 nM 6.64 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
NCI-H1993 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H1993 cells expressing mutant KRAS incubated for ... -
Non-small cell lung cancer cell line IC50 = 1200.0 nM 5.92 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
Non-small cell lung cancer cell line IC50 = 1200.0 nM 5.92 Growth inhibition of human NSCLC expressing wild type KRAS -
NCI-H2122 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H2122 cells expressing mutant KRAS incubated for ... -
NCI-H23 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H23 cells expressing mutant KRAS incubated for 72... -
NCI-H1792 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H1792 cells expressing mutant KRAS incubated for ... -
HCC44 IC50 = 1200.0 nM 5.92 Growth inhibition of human HCC44 cells expressing mutant KRAS incubated for 72 h... -
NCI-H1373 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H1373 cells expressing mutant KRAS incubated for ... -
NCI-H1944 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for ... -
HCC515 IC50 = 1200.0 nM 5.92 Growth inhibition of human HCC515 cells expressing mutant KRAS incubated for 72 ... -
NCI-H157 IC50 = 1200.0 nM 5.92 Growth inhibition of human NCI-H157 cells expressing mutant KRAS incubated for 7... -
A549 IC50 = 1200.0 nM 5.92 Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hr... -
NSCLC IC50 = 4300.0 nM 5.37 Antiproliferative activity against human NSCLC cells expressing mutant KRAS asse... -
Non-small cell lung cancer cell line IC50 = 15700.0 nM 4.8 Growth inhibition of human NSCLC expressing mutant KRAS assessed as inhibition o... -
NCI-H661 IC50 = 35700.0 nM 4.45 Growth inhibition of human NCI-H661 cells expressing wild type KRAS incubated fo... -
NCI-H226 IC50 = 35700.0 nM 4.45 Growth inhibition of human NCI-H226 cells expressing wild type KRAS incubated fo... -
NCI-H1975 IC50 = 35700.0 nM 4.45 Growth inhibition of human NCI-H1975 cells expressing wild type KRAS incubated f... -
HCC95 IC50 = 35700.0 nM 4.45 Growth inhibition of human HCC95 cells expressing wild type KRAS incubated for 7... -
Non-small cell lung cancer cell line IC50 = 35700.0 nM 4.45 Growth inhibition of human NSCLC expressing mutant KRAS -

Data from ChEMBL 36 via Core Engine