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Compound Detail

CHEMBL4435662

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CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435662
Phase Preclinical
Structure Type MOL
InChI Key LSDAHSHHKKHOKE-CQSZACIVSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
3.43
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16O3
MW 244.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.05

Activity Summary

IC50 6 meas. best 6.96
Ki 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 Ki 7.51 6.815 31.0 2
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.96 6.94 110.0 2
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 5.76 5.04 1720.0 2
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.3 4.3 50000.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 Ki = 31.0 nM 7.51 Competitive inhibition of human recombinant AKR1C3 using S-tetralol as substrate... 27486833
Aldo-keto reductase family 1 member C3 IC50 = 110.0 nM 6.96 Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as... 27486833
Aldo-keto reductase family 1 member C3 IC50 = 120.0 nM 6.92 S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... -
Aldo-keto reductase family 1 member C3 Ki = 750.0 nM 6.12 Competitive inhibition of human recombinant AKR1C3 using assessed as reduction i... 27486833
Aldo-keto reductase family 1 member C2 IC50 = 1720.0 nM 5.76 S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... -
Aldo-keto reductase family 1 member C2 IC50 = 48100.0 nM 4.32 Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as... 27486833
Aldo-keto reductase family 1 member C1 IC50 = 50000.0 nM 4.3 Inhibition of human recombinant AKR1C1 using S-tetralol as substrate assessed as... 27486833
Prostaglandin G/H synthase 1 IC50 = 100000.0 nM 4.0 Inhibition of COX1 in ram seminal vesicles using arachidonic acid as substrate a... 27486833

Literature References

PubMed DOI Target Context # Activities
27486833 10.1021/acs.jmedchem.6b00160 Aldo-keto reductase family 1 member C3 7
27486833 10.1021/acs.jmedchem.6b00160 Unchecked 3
27486833 10.1021/acs.jmedchem.6b00160 Aldo-keto reductase family 1 member C2 2
27486833 10.1021/acs.jmedchem.6b00160 Prostaglandin G/H synthase 1 2
27486833 10.1021/acs.jmedchem.6b00160 Androgen receptor 1
27486833 10.1021/acs.jmedchem.6b00160 Aldo-keto reductase family 1 member C1 1
27486833 10.1021/acs.jmedchem.6b00160 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine