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Compound Detail

CHEMBL2172091

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O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172091
Phase Preclinical
Structure Type MOL
InChI Key OTFBILORZXOOKD-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
2.79
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClNO4S
MW 351.81
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.46

Activity Summary

IC50 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 7.72 7.6775 19.0 4
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 6.13 6.13 740.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 19.0 nM 7.72 Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche... 22877157
Aldo-keto reductase family 1 member C3 IC50 = 19.0 nM 7.72 Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... 27847272
Aldo-keto reductase family 1 member C3 IC50 = 19.05 nM 7.72 Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... 27847272
Aldo-keto reductase family 1 member C3 IC50 = 28.0 nM 7.55 Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition ... 22877157
Aldo-keto reductase family 1 member C1 IC50 = 740.0 nM 6.13 Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Esche... 22877157
Aldo-keto reductase family 1 member C2 IC50 = 12100.0 nM 4.92 Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Esche... 22877157

Literature References

PubMed DOI Target Context # Activities
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C3 2
27847272 10.1016/j.bmcl.2016.10.073 Aldo-keto reductase family 1 member C3 2
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C2 1
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C1 1
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C4 1

Data from ChEMBL 36 via Core Engine