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Compound Detail

CHEMBL3416563

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CCN(CC)c1ccc(C=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416563
Phase Preclinical
Structure Type MOL
InChI Key MNFZZNNFORDXSV-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
2.35
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H15NO
MW 177.25
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 7.24
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 7.24 6.3867 57.0 6
ADMET
CHEMBL612558
 EC50 6.0 6.0 1000.0 1
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 5.25 5.25 5670.0 1
Retinaldehyde dehydrogenase 3
CHEMBL3579
 IC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 57.0 nM 7.24 Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate prein... 25634381
Aldehyde dehydrogenase 1A1 IC50 = 57.0 nM 7.24 Inhibition of human ALDH1A1 30221940
Aldehyde dehydrogenase 1A1 IC50 = 480.0 nM 6.32 Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduc... 35212533
Aldehyde dehydrogenase 1A1 IC50 = 520.0 nM 6.28 Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate prei... 25634381
ADMET EC50 = 1000.0 nM 6.0 Teratogenicity in zebrafish assessed as active concentration at which 50% larvae... 38918002
Aldehyde dehydrogenase 1A1 IC50 = 1700.0 nM 5.77 Inhibition of ALDH1A1 in human HT-29 cells assessed as reduction in aldefluor po... 30221940
Aldehyde dehydrogenase 1A1 IC50 = 3400.0 nM 5.47 Inhibition of ALDH1A1 in human MIAPaCa2 cells assessed as reduction in aldefluor... 30221940
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 5670.0 nM 5.25 Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduc... 35212533
Retinaldehyde dehydrogenase 3 IC50 = 10400.0 nM 4.98 Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduc... 35212533

Literature References

PubMed DOI Target Context # Activities
30221940 10.1021/acs.jmedchem.8b00930 Retinaldehyde dehydrogenase 3 7
35212533 10.1021/acs.jmedchem.1c01367 Unchecked 5
30221940 10.1021/acs.jmedchem.8b00930 Aldehyde dehydrogenase 1A1 3
38918002 10.1021/acs.jmedchem.4c01154 ADMET 3
25634381 10.1021/jm501900s Aldehyde dehydrogenase 1A1 2
35212533 10.1021/acs.jmedchem.1c01367 Aldehyde dehydrogenase 1A1 2
30221940 10.1021/acs.jmedchem.8b00930 Aldehyde dehydrogenase, mitochondrial 1
35212533 10.1021/acs.jmedchem.1c01367 Retinaldehyde dehydrogenase 3 1
35212533 10.1021/acs.jmedchem.1c01367 Aldehyde dehydrogenase, dimeric NADP-preferring 1
35212533 10.1021/acs.jmedchem.1c01367 PC-3 1
35212533 10.1021/acs.jmedchem.1c01367 LNCaP 1
35212533 10.1021/acs.jmedchem.1c01367 DU-145 1
31476112 10.15252/emmm.201809930 SUM149PT 1
31476112 10.15252/emmm.201809930 Histone-lysine N-methyltransferase EZH2 1

Data from ChEMBL 36 via Core Engine