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Compound Detail

CHEMBL3416562

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CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416562
Phase Preclinical
Structure Type MOL
InChI Key SKDRHRAYBYQVNU-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
3.75
ALogP
8
HBA
0
HBD
64.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3S2
MW 431.58
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.06

Activity Summary

IC50 5 meas. best 7.7
EC50 2 meas. best 5.52
Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 7.7 5.776 20.0 5
Aldehyde dehydrogenase 1A1
CHEMBL3577
 Ki 6.64 6.64 230.0 1
Aldehyde dehydrogenase 1A1
CHEMBL3577
 EC50 5.52 5.52 3040.0 1
OV-90
CHEMBL4296481
 EC50 5.4 5.4 3960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 20.0 nM 7.7 Inhibition of ALDH1A (unknown origin) 31816557
Aldehyde dehydrogenase 1A1 Ki = 230.0 nM 6.64 Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofacto... 25634381
Aldehyde dehydrogenase 1A1 EC50 = 3040.0 nM 5.52 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM ... 29767973
OV-90 EC50 = 3960.0 nM 5.4 Cytotoxicity against 3D culture of human OV90 cells assessed as decrease in cell... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 4600.0 nM 5.34 Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate prein... 25634381
Aldehyde dehydrogenase 1A1 IC50 = 4600.0 nM 5.34 Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ... 34403955
Aldehyde dehydrogenase 1A1 IC50 = 4600.0 nM 5.34 Inhibition of human ALDH1A1 using propionaldehyde as substrate in presence of NA... 33328099
Aldehyde dehydrogenase 1A1 IC50 = 6890.0 nM 5.16 Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... 29767973

Literature References

PubMed DOI Target Context # Activities
25634381 10.1021/jm501900s Aldehyde dehydrogenase 1A1 4
29767973 10.1021/acs.jmedchem.8b00270 Aldehyde dehydrogenase 1A1 3
25634381 10.1021/jm501900s Retinaldehyde dehydrogenase 3 1
29767973 10.1021/acs.jmedchem.8b00270 OV-90 1
31816557 10.1016/j.ejmech.2019.111923 Aldehyde dehydrogenase 1A1 1
34403955 10.1016/j.bmc.2021.116352 Aldehyde dehydrogenase 1A1 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase 1A1 1

Data from ChEMBL 36 via Core Engine