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Compound Detail

CHEMBL1335126

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Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335126
Phase Preclinical
Structure Type MOL
InChI Key SHGFQSFSJDFZLK-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
4.41
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO4
MW 367.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

IC50 5 meas. best 6.89
Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 6.89 6.89 130.0 1
Aldehyde dehydrogenase 1A1
CHEMBL3577
 Ki 6.77 6.77 170.0 1
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 Ki 5.96 5.96 1100.0 1
Retinal dehydrogenase 2
CHEMBL3112384
 IC50 5.8 5.8 1600.0 1
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 5.7 5.7 2000.0 1
Aldehyde dehydrogenase X, mitochondrial
CHEMBL4881
 IC50 5.58 5.58 2600.0 1
Retinaldehyde dehydrogenase 3
CHEMBL3579
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 130.0 nM 6.89 Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase 1A1 Ki = 170.0 nM 6.77 Uncompetitive inhibition of full length recombinant human ALDH1A1 expressed in E... 28219011
Aldehyde dehydrogenase, mitochondrial Ki = 1100.0 nM 5.96 Competitive inhibition of full length recombinant human ALDH2 expressed in Esche... 28219011
Retinal dehydrogenase 2 IC50 = 1600.0 nM 5.8 Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase, mitochondrial IC50 = 2000.0 nM 5.7 Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli ... 28219011
Aldehyde dehydrogenase X, mitochondrial IC50 = 2600.0 nM 5.58 Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia col... 28219011
Retinaldehyde dehydrogenase 3 IC50 = 14000.0 nM 4.85 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 Unchecked 3
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase 1A1 3
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, mitochondrial 3
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 Retinal dehydrogenase 2 1
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase X, mitochondrial 1

Data from ChEMBL 36 via Core Engine