Compound Detail

CHEMBL3342180

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O=C(CCCCCCC(=O)Nc1nnc(-c2ccncc2)s1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342180
Phase	Preclinical
Structure Type	MOL
InChI Key	UMQIXWPRZLKPHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

2.38

ALogP

HBA

HBD

117.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	6.54	6.54	286.0	1
K562 CHEMBL385	IC50	5.38	5.38	4150.0	1
MDA-MB-231 CHEMBL400	IC50	5.33	5.33	4690.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.11	5.11	7750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	286.0	nM	6.54	Inhibition of HDAC1/HDAC2 in human HeLa cell extract incubated for 5 mins prior ...	25311567
K562	IC50	=	4150.0	nM	5.38	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	25311567
MDA-MB-231	IC50	=	4690.0	nM	5.33	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as...	25311567
NON-PROTEIN TARGET	IC50	=	7750.0	nM	5.11	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

Data from ChEMBL 36 via Core Engine