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Compound Detail

CHEMBL4072941

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Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072941
Phase Preclinical
Structure Type MOL
InChI Key WXJJMJBXWVJLTL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.77
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O3
MW 242.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 6.72
Ki 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 Ki 7.46 7.26 35.0 2
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 6.72 6.72 190.0 2
Retinaldehyde dehydrogenase 3
CHEMBL3579
 IC50 6.57 6.57 270.0 1
Aldehyde dehydrogenase X, mitochondrial
CHEMBL4881
 IC50 6.51 6.51 310.0 2
Retinal dehydrogenase 2
CHEMBL3112384
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial Ki = 35.0 nM 7.46 Non-competitive inhibition of full length recombinant human ALDH2 expressed in E... 28219011
Aldehyde dehydrogenase, mitochondrial Ki = 87.0 nM 7.06 Competitive inhibition of full length recombinant human ALDH2 expressed in Esche... 28219011
Aldehyde dehydrogenase, mitochondrial IC50 = 190.0 nM 6.72 Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli ... 28219011
Aldehyde dehydrogenase, mitochondrial IC50 = 190.0 nM 6.72 Inhibition of human ALDH2 33328099
Retinaldehyde dehydrogenase 3 IC50 = 270.0 nM 6.57 Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase X, mitochondrial IC50 = 310.0 nM 6.51 Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase X, mitochondrial IC50 = 310.0 nM 6.51 Inhibition of human ALDH1B1 33328099
Retinal dehydrogenase 2 IC50 = 330.0 nM 6.48 Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... 28219011

Literature References

PubMed DOI Target Context # Activities
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, mitochondrial 4
28219011 10.1021/acs.jmedchem.6b01825 Retinal dehydrogenase 2 2
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase X, mitochondrial 2
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase 1A1 2
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, dimeric NADP-preferring 2
28219011 10.1021/acs.jmedchem.6b01825 No relevant target 1
28219011 10.1021/acs.jmedchem.6b01825 Retinaldehyde dehydrogenase 3 1
28219011 10.1021/acs.jmedchem.6b01825 Cytosolic 10-formyltetrahydrofolate dehydrogenase 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase, mitochondrial 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase X, mitochondrial 1

Data from ChEMBL 36 via Core Engine