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Compound Detail

CHEMBL4778505

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Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778505
Phase Preclinical
Structure Type MOL
InChI Key IUSQIVICVSUMRQ-UHFFFAOYSA-N
Parent Compound CHEMBL4803274
Active Moiety CHEMBL4803274
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.54
ALogP
4
HBA
2
HBD
87.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN3O2S
MW 406.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 5.38 5.38 4205.0 1
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 5.33 5.33 4633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 4205.0 nM 5.38 Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrob... 31887569
Aldehyde dehydrogenase 1A1 IC50 = 4633.0 nM 5.33 Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propiona... 31887569

Literature References

PubMed DOI Target Context # Activities
31887569 10.1016/j.ejmech.2019.111962 Unchecked 3
31887569 10.1016/j.ejmech.2019.111962 Aldehyde dehydrogenase 1A1 1
31887569 10.1016/j.ejmech.2019.111962 Aldehyde dehydrogenase, mitochondrial 1
31887569 10.1016/j.ejmech.2019.111962 Aldehyde dehydrogenase, dimeric NADP-preferring 1
31887569 10.1016/j.ejmech.2019.111962 UACC-903 1
31887569 10.1016/j.ejmech.2019.111962 HCT-116 1
31887569 10.1016/j.ejmech.2019.111962 HT-29 1
31887569 10.1016/j.ejmech.2019.111962 NCI-H929 1
31887569 10.1016/j.ejmech.2019.111962 U-266 1
31887569 10.1016/j.ejmech.2019.111962 RPMI-8226 1
31887569 10.1016/j.ejmech.2019.111962 MM1.S 1

Data from ChEMBL 36 via Core Engine