Compound Detail

CHEMBL5279301

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CC(C)c1ccc(C(C)c2nnc(NC(=O)CCC(=O)NO)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279301
Phase	Preclinical
Structure Type	MOL
InChI Key	KWQJOWXDIDFFSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

3.04

ALogP

HBA

HBD

104.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	6.7	6.7	200.0	1
K562 CHEMBL385	IC50	4.83	4.83	14670.0	1
PC-3 CHEMBL390	IC50	4.83	4.83	14670.0	1
A549 CHEMBL392	IC50	4.83	4.83	14670.0	1
MDA-MB-231 CHEMBL400	IC50	4.83	4.83	14670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	200.0	nM	6.7	Inhibition of HDAC (unknown origin)	32791404
A549	IC50	=	14670.0	nM	4.83	Cytotoxicity against human A549 cells assessed as inhibition of cell growth by M...	32791404
K562	IC50	=	14670.0	nM	4.83	Cytotoxicity against human K562 cells assessed as inhibition of cell growth by M...	32791404
PC-3	IC50	=	14670.0	nM	4.83	Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M...	32791404
MDA-MB-231	IC50	=	14670.0	nM	4.83	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	32791404

PubMed	DOI	Target Context	# Activities
32791404	10.1016/j.ejmech.2020.112679	A549	1
32791404	10.1016/j.ejmech.2020.112679	K562	1
32791404	10.1016/j.ejmech.2020.112679	PC-3	1
32791404	10.1016/j.ejmech.2020.112679	MDA-MB-231	1
32791404	10.1016/j.ejmech.2020.112679	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine