Compound Detail

CHEMBL4754311

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Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754311
Phase	Preclinical
Structure Type	MOL
InChI Key	SJVIFAHEYOYBDV-UHFFFAOYSA-N
Parent Compound	CHEMBL4802889
Active Moiety	CHEMBL4802889

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.3

MW (Da)

3.44

ALogP

HBA

HBD

87.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H14Br2FN3O2S
MW	503.19
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.10

Activity Summary

IC50 13 meas. best 6.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578	IC50	6.66	6.66	219.0	1
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	6.54	6.54	285.0	1
RPMI-8226 CHEMBL614882	IC50	5.82	5.82	1500.0	1
NCI-H929 CHEMBL4296391	IC50	5.8	5.8	1600.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	5.75	5.75	1782.0	1
U-266 CHEMBL2366315	IC50	5.55	5.55	2800.0	1
MM1.S CHEMBL4296471	IC50	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	IC50	5.44	5.23	3600.0	3
UACC-903 CHEMBL612446	IC50	5.41	5.41	3900.0	1
HT-29 CHEMBL384	IC50	5.36	5.36	4400.0	1
HCT-116 CHEMBL394	IC50	5.24	5.24	5800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase, dimeric NADP-preferring	IC50	=	219.0	nM	6.66	Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrob...	31887569
Aldehyde dehydrogenase 1A1	IC50	=	285.0	nM	6.54	Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propiona...	31887569
RPMI-8226	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human RPMI8226 cells measured after 72 hrs by...	31887569
NCI-H929	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human NCIH929 cells measured after 72 hrs by ...	31887569
Aldehyde dehydrogenase, mitochondrial	IC50	=	1782.0	nM	5.75	Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehy...	31887569
U-266	IC50	=	2800.0	nM	5.55	Antiproliferative activity against human U266 cells measured after 72 hrs by MTS...	31887569
MM1.S	IC50	=	3100.0	nM	5.51	Antiproliferative activity against human MM.1S cells measured after 72 hrs by MT...	31887569
Unchecked	IC50	=	3600.0	nM	5.44	Antiproliferative activity against human MM.1R cells measured after 72 hrs by MT...	31887569
UACC-903	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human UACC 903 cells measured after 72 hrs by...	31887569
HT-29	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	31887569
Unchecked	IC50	=	5600.0	nM	5.25	Antiproliferative activity against human 1205Lu cells measured after 72 hrs by M...	31887569
HCT-116	IC50	=	5800.0	nM	5.24	Antiproliferative activity against human HCT116 cells measured after 72 hrs by M...	31887569
Unchecked	IC50	=	10000.0	nM	5.0	Cytotoxicity against human FF2441 cells measured after 72 hrs by MTS assay	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
31887569	10.1016/j.ejmech.2019.111962	ADMET	1

Data from ChEMBL 36 via Core Engine