Compound Detail

CHEMBL3828289

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COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3828289
Phase	Preclinical
Structure Type	MOL
InChI Key	DAYLWSSRTURXPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.5

MW (Da)

2.44

ALogP

HBA

HBD

143.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.8	8.8	1.6	1
MV4-11 CHEMBL613835	IC50	8.57	8.57	2.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.26	6.955	54.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.59	nM	8.8	Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp...	27186676
MV4-11	IC50	=	2.69	nM	8.57	Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	54.35	nM	7.26	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	224.0	nM	6.65	Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h...	27186676

PubMed	DOI	Target Context	# Activities
27186676	10.1021/acs.jmedchem.6b00579	NON-PROTEIN TARGET	2
27186676	10.1021/acs.jmedchem.6b00579	PI3-kinase p110-alpha/p85-alpha	1
27186676	10.1021/acs.jmedchem.6b00579	Histone deacetylase 1	1
27186676	10.1021/acs.jmedchem.6b00579	MV4-11	1

Data from ChEMBL 36 via Core Engine