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Compound Detail

CHEMBL4099822

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CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099822
Phase Preclinical
Structure Type MOL
InChI Key ADGUVFJYVNRVPX-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
4.42
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.65
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 C17H18O3
MW 270.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.17

Activity Summary

IC50 7 meas. best 6.96
Ki 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 Ki 7.72 7.72 19.0 1
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 6.96 6.96 110.0 2
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 6.66 6.66 220.0 2
Retinal dehydrogenase 2
CHEMBL3112384
 IC50 6.52 6.52 300.0 1
Aldehyde dehydrogenase X, mitochondrial
CHEMBL4881
 IC50 6.44 6.44 360.0 1
Retinaldehyde dehydrogenase 3
CHEMBL3579
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial Ki = 19.0 nM 7.72 Competitive inhibition of full length recombinant human ALDH2 expressed in Esche... 28219011
Aldehyde dehydrogenase, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli ... 28219011
Aldehyde dehydrogenase, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of human ALDH2 33328099
Aldehyde dehydrogenase 1A1 IC50 = 220.0 nM 6.66 Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase 1A1 IC50 = 220.0 nM 6.66 Inhibition of human ALDH1A1 33328099
Retinal dehydrogenase 2 IC50 = 300.0 nM 6.52 Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase X, mitochondrial IC50 = 360.0 nM 6.44 Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... 28219011
Retinaldehyde dehydrogenase 3 IC50 = 400.0 nM 6.4 Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia col... 28219011

Literature References

PubMed DOI Target Context # Activities
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, mitochondrial 3
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 Aldehyde dehydrogenase X, mitochondrial 1
28219011 10.1021/acs.jmedchem.6b01825 Retinal dehydrogenase 2 1
28219011 10.1021/acs.jmedchem.6b01825 Cytosolic 10-formyltetrahydrofolate dehydrogenase 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase 1A1 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase, mitochondrial 1

Data from ChEMBL 36 via Core Engine