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Compound Detail

CHEMBL112126

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CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC2)cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112126
Phase Preclinical
Structure Type MOL
InChI Key MHMZXRYUBXMUFQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
-0.08
ALogP
6
HBA
1
HBD
123.4
PSA (Ų)
0.47
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 C10H11N3O5S
MW 285.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.68

Activity Summary

IC50 4 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 5.44 5.44 3600.0 1
SK-OV-3
CHEMBL614925
 IC50 5.2 5.2 6300.0 1
V79
CHEMBL614074
 IC50 5.06 5.06 8800.0 1
WiDr-NTR
CHEMBL612808
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 3600.0 nM 5.44 Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... 15163209
SK-OV-3 IC50 = 6300.0 nM 5.2 Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... 15163209
V79 IC50 = 8800.0 nM 5.06 Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... 15163209
WiDr-NTR IC50 = 26000.0 nM 4.58 Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c... 15163209

Literature References

PubMed DOI Target Context # Activities
15163209 10.1021/jm0498699 Mus musculus 3
15163209 10.1021/jm0498699 No relevant target 2
15163209 10.1021/jm0498699 SK-OV-3 2
15163209 10.1021/jm0498699 EMT6 2
15163209 10.1021/jm0498699 V79 1
15163209 10.1021/jm0498699 Modulator of drug activity A 1
15163209 10.1021/jm0498699 WiDr-NTR 1
15163209 10.1021/jm0498699 Unchecked 1
20679506 10.1128/aac.00800-10 Trypanosoma cruzi 1
20679506 10.1128/aac.00800-10 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine