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Compound Detail

CHEMBL2363137

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Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2363137
Phase Preclinical
Structure Type MOL
InChI Key AXNUEXXEQGQWPA-UHFFFAOYSA-N
602
Targets
665
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

361.2
MW (Da)
4.01
ALogP
4
HBA
1
HBD
89.3
PSA (Ų)
0.66
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 C13H10Cl2N2O4S
MW 361.21
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.51

Activity Summary

IC50 665 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C32
CHEMBL1075401
 IC50 8.17 8.17 6.7 1
S-117
CHEMBL1075568
 IC50 8.06 8.06 8.7 1
A-427
CHEMBL614515
 IC50 6.64 6.64 230.0 1
UACC-62
CHEMBL614610
 IC50 6.59 6.59 256.3 1
CP66-MEL
CHEMBL2366363
 IC50 6.57 6.57 268.1 1
D-542MG
CHEMBL2366208
 IC50 6.56 6.56 277.3 1
SK-MEL-28
CHEMBL614919
 IC50 6.45 6.45 354.6 1
HCC1395
CHEMBL1075454
 IC50 6.42 6.42 380.7 1
MFH-ino
CHEMBL2366262
 IC50 6.3 6.3 505.7 1
D-502MG
CHEMBL2366343
 IC50 6.22 6.22 606.8 1
MIA PaCa-2
CHEMBL614725
 IC50 6.22 6.22 600.6 1
HT-1080
CHEMBL614580
 IC50 6.17 6.17 675.4 1
DMS-273
CHEMBL614034
 IC50 6.14 6.14 719.3 1
OCUB-M
CHEMBL2366121
 IC50 6.09 6.09 810.3 1
KYSE-70 cell line
CHEMBL614012
 IC50 6.09 6.09 812.1 1
COLO-829
CHEMBL2366275
 IC50 6.08 6.08 824.5 1
Calu-6
CHEMBL614535
 IC50 6.08 6.08 830.6 1
G-401
CHEMBL613509
 IC50 6.07 6.07 861.3 1
CAMA-1
CHEMBL1075416
 IC50 6.04 6.04 911.3 1
LK-2
CHEMBL1075490
 IC50 6.03 6.03 928.3 1
RVH-421
CHEMBL1075567
 IC50 6.03 6.03 931.0 1
DSH1
CHEMBL2366079
 IC50 6.02 6.02 949.0 1
CAL-12T
CHEMBL1075406
 IC50 5.99 5.99 1024.3 1
CP50-MEL-B
CHEMBL2366076
 IC50 5.99 5.99 1034.7 1
AN3-CA
CHEMBL1075392
 IC50 5.97 5.97 1079.1 1
DMS-53
CHEMBL1075434
 IC50 5.96 5.96 1095.7 1
UMC-11
CHEMBL1075606
 IC50 5.96 5.96 1091.0 1
GP5d
CHEMBL1075450
 IC50 5.94 5.94 1144.3 1
LB2518-MEL
CHEMBL2366335
 IC50 5.94 5.94 1158.6 1
HuTu80
CHEMBL614582
 IC50 5.94 5.94 1149.7 1
NCI-H2122
CHEMBL1075533
 IC50 5.93 5.93 1167.9 1
PLC-PRF-5
CHEMBL1075561
 IC50 5.93 5.93 1165.8 1
MDA-MB-468
CHEMBL614335
 IC50 5.92 5.92 1205.8 1
LU-99A
CHEMBL1075493
 IC50 5.91 5.91 1236.7 1
VA-ES-BJ
CHEMBL2366259
 IC50 5.91 5.91 1230.6 1
NCI-H810
CHEMBL1075546
 IC50 5.9 5.9 1248.4 1
Daudi
CHEMBL614281
 IC50 5.9 5.9 1252.0 1
KURAMOCHI
CHEMBL2366119
 IC50 5.88 5.88 1326.6 1
SH-4
CHEMBL2366309
 IC50 5.86 5.86 1384.8 1
NCI-H522
CHEMBL614387
 IC50 5.85 5.85 1404.2 1
NCI-H2170
CHEMBL1075534
 IC50 5.84 5.84 1438.7 1
MZ2-MEL
CHEMBL2366226
 IC50 5.84 5.84 1440.9 1
GI-1
CHEMBL2366272
 IC50 5.84 5.84 1431.6 1
NTERA-2-cl-D1
CHEMBL614206
 IC50 5.84 5.84 1428.1 1
RERF-LC-MS
CHEMBL1075563
 IC50 5.83 5.83 1492.4 1
DoTc2-4510
CHEMBL1075436
 IC50 5.82 5.82 1523.8 1
HMV-2 cell line
CHEMBL614826
 IC50 5.81 5.81 1542.8 1
Huh-7
CHEMBL614039
 IC50 5.8 5.8 1571.2 1
639-V
CHEMBL1075383
 IC50 5.79 5.79 1610.1 1
SBC-5
CHEMBL614896
 IC50 5.79 5.79 1612.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C32 IC50 = 6.742 nM 8.17 SANGER: Inhibition of human C32 cell growth in a cell viability assay. -
S-117 IC50 = 8.712 nM 8.06 SANGER: Inhibition of human S-117 cell growth in a cell viability assay. -
A-427 IC50 = 230.04 nM 6.64 SANGER: Inhibition of human A427 cell growth in a cell viability assay. -
UACC-62 IC50 = 256.31 nM 6.59 SANGER: Inhibition of human UACC-62 cell growth in a cell viability assay. -
CP66-MEL IC50 = 268.06 nM 6.57 SANGER: Inhibition of human CP66-MEL cell growth in a cell viability assay. -
D-542MG IC50 = 277.27 nM 6.56 SANGER: Inhibition of human D-542MG cell growth in a cell viability assay. -
SK-MEL-28 IC50 = 354.56 nM 6.45 SANGER: Inhibition of human SK-MEL-28 cell growth in a cell viability assay. -
HCC1395 IC50 = 380.74 nM 6.42 SANGER: Inhibition of human HCC1395 cell growth in a cell viability assay. -
MFH-ino IC50 = 505.72 nM 6.3 SANGER: Inhibition of human MFH-ino cell growth in a cell viability assay. -
D-502MG IC50 = 606.81 nM 6.22 SANGER: Inhibition of human D-502MG cell growth in a cell viability assay. -
MIA PaCa-2 IC50 = 600.64 nM 6.22 SANGER: Inhibition of human MIA-PaCa-2 cell growth in a cell viability assay. -
HT-1080 IC50 = 675.35 nM 6.17 SANGER: Inhibition of human HT-1080 cell growth in a cell viability assay. -
DMS-273 IC50 = 719.27 nM 6.14 SANGER: Inhibition of human DMS-273 cell growth in a cell viability assay. -
OCUB-M IC50 = 810.3 nM 6.09 SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay. -
KYSE-70 cell line IC50 = 812.1 nM 6.09 SANGER: Inhibition of human KYSE-70 cell growth in a cell viability assay. -
Calu-6 IC50 = 830.61 nM 6.08 SANGER: Inhibition of human Calu-6 cell growth in a cell viability assay. -
COLO-829 IC50 = 824.54 nM 6.08 SANGER: Inhibition of human COLO-829 cell growth in a cell viability assay. -
G-401 IC50 = 861.31 nM 6.07 SANGER: Inhibition of human G-401 cell growth in a cell viability assay. -
CAMA-1 IC50 = 911.31 nM 6.04 SANGER: Inhibition of human CAMA-1 cell growth in a cell viability assay. -
LK-2 IC50 = 928.26 nM 6.03 SANGER: Inhibition of human LK-2 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
31774672 10.1021/acs.jmedchem.9b01685 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26243371 10.1016/j.bmcl.2015.07.040 Unchecked 3
- 10.1584/jpestics.21.31 Plasmodiophora brassicae 3
32088124 10.1016/j.bmc.2020.115372 Histone-lysine N-methyltransferase SETD7 3
31774672 10.1021/acs.jmedchem.9b01685 Unchecked 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31774672 10.1021/acs.jmedchem.9b01685 AMP-activated protein kinase, AMPK 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL1201861 ES1 1
39291000 10.1021/acsmedchemlett.4c00404 Peroxisome proliferator-activated receptor gamma 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 EHEB 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 Daoy 1
- 10.6019/CHEMBL1201861 DSH1 1

Data from ChEMBL 36 via Core Engine