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Compound Detail

CHEMBL1105

6-METHOXY-2-NAPHTHYLACETIC ACID
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COc1ccc2cc(CC(=O)O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1105
Name 6-METHOXY-2-NAPHTHYLACETIC ACID
Phase Preclinical
Structure Type MOL
InChI Key PHJFLPMVEFKEPL-UHFFFAOYSA-N

Known Names

6-methoxy-2-naphthylacetic acid 6MNA
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
2
Known Names

Molecular Properties

216.2
MW (Da)
2.48
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Achiral

Extended Properties

Molecular Formula C13H12O3
MW 216.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.09

Activity Summary

IC50 7 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.19 6.19 650.0 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.85 5.85 1400.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.39 5.39 4113.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.72 4.72 19040.0 2
Leukotriene C4 synthase
CHEMBL1909043
 IC50 4.3 4.3 49660.0 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 = 650.0 nM 6.19 Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as... 27486833
Aldo-keto reductase family 1 member C3 IC50 = 650.0 nM 6.19 S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... -
Prostaglandin G/H synthase 2 IC50 = 1400.0 nM 5.85 Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubate... 22984634
Prostaglandin G/H synthase 1 IC50 = 4113.0 nM 5.39 DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) -
Aldo-keto reductase family 1 member C2 IC50 = 19040.0 nM 4.72 Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as... 27486833
Aldo-keto reductase family 1 member C2 IC50 = 19040.0 nM 4.72 S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a... -
Leukotriene C4 synthase IC50 = 49660.0 nM 4.3 DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 464
22984634 10.1021/ml3001616 Prostaglandin G/H synthase 2 2
9925732 10.1021/jm980430o Bos taurus 1
9925732 10.1021/jm980430o NON-PROTEIN TARGET 1
15369391 10.1021/jm049950b Prostaglandin G/H synthase 1 1
722734 10.1021/jm00210a016 Rattus norvegicus 1
27486833 10.1021/acs.jmedchem.6b00160 Aldo-keto reductase family 1 member C3 1
27486833 10.1021/acs.jmedchem.6b00160 Aldo-keto reductase family 1 member C2 1
27486833 10.1021/acs.jmedchem.6b00160 Unchecked 1

Data from ChEMBL 36 via Core Engine