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Compound Detail

CHEMBL2172074

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O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CC2(COC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172074
Phase Preclinical
Structure Type MOL
InChI Key IEDIEOFBWTXBBC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.91
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.79
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 C21H22N2O4S
MW 398.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.46 6.46 346.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 350.0 nM 6.46 Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche... 22877157
Aldo-keto reductase family 1 member C3 IC50 = 350.0 nM 6.46 Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... 27847272
Aldo-keto reductase family 1 member C3 IC50 = 346.74 nM 6.46 Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ... 27847272

Literature References

PubMed DOI Target Context # Activities
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 C3 1
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C4 1
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C2 1
22877157 10.1021/jm3007867 Aldo-keto reductase family 1 member C1 1

Data from ChEMBL 36 via Core Engine