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Compound Detail

CHEMBL449129

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

Basic Information

ChEMBL ID CHEMBL449129
Phase Preclinical
Structure Type MOL
InChI Key CNJGWCQEGROXEE-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

207.0
MW (Da)
2.40
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H4Cl2O3
MW 207.01
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.50

Activity Summary

Ki 14 meas. best 8.23
IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C1
CHEMBL5905
 Ki 8.23 7.188 5.9 10
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 8.22 8.22 6.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 Ki 7.16 7.16 70.0 2
Aldo-keto reductase family 1 member A1
CHEMBL4049
 IC50 4.95 4.95 11300.0 1
Aldo-keto reductase family 1 member C4
CHEMBL4999
 Ki 4.62 4.62 24000.0 1
Aldo-keto reductase family 1 member C3
CHEMBL4681
 Ki 4.03 4.03 94000.0 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 = 5.9 nM 8.23 Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase 18620380
Aldo-keto reductase family 1 member C1 Ki = 5.9 nM 8.23 Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assa... 20850205
Aldo-keto reductase family 1 member C1 IC50 = 6.0 nM 8.22 Inhibition of 20-alpha HSD 19397269
Aldo-keto reductase family 1 member C1 Ki = 6.6 nM 8.18 Competitive inhibition of human recombinant AKR1C1 Phe311Ala mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 7.0 nM 8.15 Competitive inhibition of human recombinant AKR1C1 Phe311Leu mutant by fluoresce... 21414777
Aldo-keto reductase family 1 member C1 Ki = 58.0 nM 7.24 Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase His222Ser ... 18620380
Aldo-keto reductase family 1 member C2 Ki = 70.0 nM 7.16 Inhibition of human recombinant AKR1C2 18620380
Aldo-keto reductase family 1 member C2 Ki = 70.0 nM 7.16 Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay 20850205
Aldo-keto reductase family 1 member C1 Ki = 78.0 nM 7.11 Inhibition of human AKR1C1 Leu308Val mutant dehydrogenase activity by fluorometr... 20850205
Aldo-keto reductase family 1 member C1 Ki = 85.0 nM 7.07 Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu54Val m... 18620380
Aldo-keto reductase family 1 member C1 Ki = 270.0 nM 6.57 Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu306Ala ... 18620380
Aldo-keto reductase family 1 member C1 Ki = 2800.0 nM 5.55 Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu308Ala ... 18620380
Aldo-keto reductase family 1 member C1 Ki = 2790.0 nM 5.55 Inhibition of human AKR1C1 Leu308Ala mutant dehydrogenase activity by fluorometr... 20850205
Aldo-keto reductase family 1 member A1 IC50 = 11300.0 nM 4.95 Inhibition of pig ALR1 19121944
Aldo-keto reductase family 1 member C4 Ki = 24000.0 nM 4.62 Inhibition of human recombinant AKR1C4 18620380
Aldo-keto reductase family 1 member C3 Ki = 94000.0 nM 4.03 Inhibition of human recombinant AKR1C3 18620380

Literature References

PubMed DOI Target Context # Activities
18620380 10.1021/jm8003575 Aldo-keto reductase family 1 member C1 9
21414777 10.1016/j.bmcl.2011.01.076 Aldo-keto reductase family 1 member C1 5
13215 10.1021/jm00211a010 No relevant target 4
19121944 10.1016/j.bmc.2008.12.024 Unchecked 3
20850205 10.1016/j.ejmech.2010.08.052 Unchecked 3
20850205 10.1016/j.ejmech.2010.08.052 Aldo-keto reductase family 1 member C1 3
18620380 10.1021/jm8003575 Unchecked 3
19397269 10.1021/jm9001633 Unchecked 2
19121944 10.1016/j.bmc.2008.12.024 Aldo-keto reductase family 1 member A1 2
18620380 10.1021/jm8003575 Aldo-keto reductase family 1 member C2 1
18620380 10.1021/jm8003575 Aldo-keto reductase family 1 member C3 1
18620380 10.1021/jm8003575 Aldo-keto reductase family 1 member C4 1
20850205 10.1016/j.ejmech.2010.08.052 Aldo-keto reductase family 1 member C2 1
19397269 10.1021/jm9001633 Aldo-keto reductase family 1 member C1 1
1246029 10.1021/jm00223a001 Unchecked 1
1246029 10.1021/jm00223a001 No relevant target 1
13215 10.1021/jm00211a010 Neuron 1

Data from ChEMBL 36 via Core Engine