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Compound Detail

CHEMBL1275703

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O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1275703
Phase Preclinical
Structure Type MOL
InChI Key RJMZIUFNDNYWDU-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

248.7
MW (Da)
3.41
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9ClO3
MW 248.66
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.30

Activity Summary

Ki 8 meas. best 9.07
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C1
CHEMBL5905
 Ki 9.07 8.59 0.8 7
Aldo-keto reductase family 1 member C2
CHEMBL5847
 Ki 7.68 7.68 21.0 1
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C1 Ki = 0.86 nM 9.07 Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assa... 20850205
Aldo-keto reductase family 1 member C1 Ki = 0.85 nM 9.07 Competitive inhibition of human recombinant AKR1C1 Phe311Leu mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 1.2 nM 8.92 Competitive inhibition of human recombinant AKR1C1 Leu308Ala mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 1.5 nM 8.82 Competitive inhibition of human recombinant AKR1C1 Phe311Ala mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 1.7 nM 8.77 Competitive inhibition of human recombinant AKR1C1 Leu308Val mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 4.8 nM 8.32 Competitive inhibition of human recombinant AKR1C1 Leu54Val mutant by fluorescen... 21414777
Aldo-keto reductase family 1 member C2 Ki = 21.0 nM 7.68 Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay 20850205
Aldo-keto reductase family 1 member C1 Ki = 70.0 nM 7.16 Competitive inhibition of human recombinant AKR1C1 Leu306Ala mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 IC50 = 100.0 nM 7.0 Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine ... 20850205

Literature References

PubMed DOI Target Context # Activities
21414777 10.1016/j.bmcl.2011.01.076 Aldo-keto reductase family 1 member C1 13
20850205 10.1016/j.ejmech.2010.08.052 Aldo-keto reductase family 1 member C1 4
20850205 10.1016/j.ejmech.2010.08.052 Aldo-keto reductase family 1 member C2 1
20850205 10.1016/j.ejmech.2010.08.052 Unchecked 1
20850205 10.1016/j.ejmech.2010.08.052 ADMET 1

Data from ChEMBL 36 via Core Engine