Compound Detail

CHEMBL3342182

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O=C(CCCCCCC(=O)Nc1nnc(-c2cccs2)s1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342182
Phase	Preclinical
Structure Type	MOL
InChI Key	OWYWIZMKXMWDDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.5

MW (Da)

3.05

ALogP

HBA

HBD

104.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	6.51	6.51	310.0	1
MCF7 CHEMBL387	IC50	6.06	6.06	880.0	1
PC-3 CHEMBL390	IC50	6.06	6.06	880.0	1
SW-620 CHEMBL612262	IC50	6.06	6.06	880.0	1
ASPC1 CHEMBL612588	IC50	6.06	6.06	880.0	1
MDA-MB-231 CHEMBL400	IC50	5.92	5.92	1210.0	1
K562 CHEMBL385	IC50	5.81	5.81	1560.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	310.0	nM	6.51	Inhibition of HDAC1/HDAC2 in human HeLa cell extract incubated for 5 mins prior ...	25311567
MCF7	IC50	=	880.0	nM	6.06	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M...	32791404
PC-3	IC50	=	880.0	nM	6.06	Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M...	32791404
SW-620	IC50	=	880.0	nM	6.06	Cytotoxicity against human SW620 cells assessed as inhibition of cell growth by ...	32791404
ASPC1	IC50	=	880.0	nM	6.06	Cytotoxicity against human ASPC1 cells assessed as inhibition of cell growth by ...	32791404
MDA-MB-231	IC50	=	1210.0	nM	5.92	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	25311567
K562	IC50	=	1560.0	nM	5.81	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	25311567
NON-PROTEIN TARGET	IC50	=	3600.0	nM	5.44	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	25311567

PubMed	DOI	Target Context	# Activities
25311567	10.1016/j.bmc.2014.09.039	Histone deacetylase (HDAC1 and HDAC2)	1
25311567	10.1016/j.bmc.2014.09.039	MDA-MB-231	1
25311567	10.1016/j.bmc.2014.09.039	K562	1
25311567	10.1016/j.bmc.2014.09.039	NON-PROTEIN TARGET	1
32791404	10.1016/j.ejmech.2020.112679	MCF7	1
32791404	10.1016/j.ejmech.2020.112679	PC-3	1
32791404	10.1016/j.ejmech.2020.112679	SW-620	1
32791404	10.1016/j.ejmech.2020.112679	ASPC1	1

Data from ChEMBL 36 via Core Engine