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Compound Detail

CHEMBL299112

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O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299112
Phase Preclinical
Structure Type MOL
InChI Key PLIHJANRRMFJCC-UHFFFAOYSA-N
15
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
0.97
ALogP
7
HBA
0
HBD
121.2
PSA (Ų)
0.63
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 C14H10N2O6S2
MW 366.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.91

Activity Summary

IC50 19 meas. best 6.28
EC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 6.28 6.22 530.0 2
A2780
CHEMBL614004
 IC50 6.06 6.06 880.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 6.05 890.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 6.03 6.03 930.0 1
MDA-MB-231
CHEMBL400
 IC50 5.96 5.5275 1090.0 4
HeLa
CHEMBL399
 IC50 5.84 5.84 1450.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.72 5.72 1900.0 1
4T1
CHEMBL612589
 IC50 5.67 5.67 2140.0 1
A549
CHEMBL392
 IC50 5.63 5.63 2350.0 1
HCT-116
CHEMBL394
 IC50 5.57 5.57 2680.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 5.52 5.52 3000.0 1
MCF-10A
CHEMBL614321
 IC50 5.42 5.42 3800.0 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3920.0 1
HUVEC
CHEMBL613979
 IC50 5.36 5.36 4330.0 1
Multidrug resistance-associated protein 1
CHEMBL3004
 EC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 530.0 nM 6.28 Cytotoxicity against human HEL cells assessed as growth inhibition after 48 hrs ... 25906087
HEL IC50 = 690.0 nM 6.16 Cytotoxicity against human HEL cells assessed as growth inhibition after 48 hrs ... 25906087
A2780 IC50 = 880.0 nM 6.06 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 25350923
A2780 IC50 = 880.0 nM 6.06 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 35065411
NON-PROTEIN TARGET IC50 = 890.0 nM 6.05 Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as... 25350923
NACHT, LRR and PYD domains-containing protein 3 IC50 = 930.0 nM 6.03 Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in... 32738997
MDA-MB-231 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 39044437
HeLa IC50 = 1450.0 nM 5.84 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 25350923
MDA-MB-231 IC50 = 1870.0 nM 5.73 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 35065411
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1900.0 nM 5.72 Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduct... 32738997
4T1 IC50 = 2140.0 nM 5.67 Antiproliferative activity against mouse 4T1 cells assessed as reduction in cell... 39044437
A549 IC50 = 2350.0 nM 5.63 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 25350923
HCT-116 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human HCT-116 cells after 48 hrs by MTT assay 35065411
ATP-dependent translocase ABCB1 EC50 = 3000.0 nM 5.52 Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation b... 20684594
MCF-10A IC50 = 3800.0 nM 5.42 Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... 39044437
MCF7 IC50 = 3920.0 nM 5.41 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33744443
HUVEC IC50 = 4330.0 nM 5.36 Antiproliferative activity against HUVEC after 48 hrs by MTT assay 25350923
MDA-MB-231 IC50 = 4840.0 nM 5.32 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 33744443
MDA-MB-231 IC50 = 7910.0 nM 5.1 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 37602711
Multidrug resistance-associated protein 1 EC50 = 15100.0 nM 4.82 Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by... 20684594

Literature References

PubMed DOI Target Context # Activities
25906087 10.1021/acs.jmedchem.5b00317 HEL 6
25906087 10.1021/acs.jmedchem.5b00317 NON-PROTEIN TARGET 6
15027876 10.1021/jm030544m Unchecked 4
28400236 10.1016/j.bmcl.2017.04.007 Platelet 3
39044437 10.1021/acs.jmedchem.4c01070 MDA-MB-231 2
15027876 10.1021/jm030544m 143B 2
32738997 10.1016/j.bmcl.2020.127399 NACHT, LRR and PYD domains-containing protein 3 2
20889239 10.1016/j.ejmech.2010.09.034 Triosephosphate isomerase, glycosomal 2
22356737 10.1016/j.bmc.2012.01.034 HT-29 2
22356737 10.1016/j.bmc.2012.01.034 Unchecked 2
35065411 10.1016/j.ejmech.2022.114112 A2780 2
20889239 10.1016/j.ejmech.2010.09.034 Trypanosoma cruzi 1
25350923 10.1021/jm500613m A2780 1
25350923 10.1021/jm500613m A549 1
22356737 10.1016/j.bmc.2012.01.034 ADMET 1
20889239 10.1016/j.ejmech.2010.09.034 Unchecked 1
39044437 10.1021/acs.jmedchem.4c01070 ADMET 1
20684594 10.1021/jm100066y ATP-dependent translocase ABCB1 1
15027876 10.1021/jm030544m Hs-578T 1
15027876 10.1021/jm030544m EMT6 1

Data from ChEMBL 36 via Core Engine