Compound Detail

CHEMBL3828747

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CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3828747
Phase	Preclinical
Structure Type	MOL
InChI Key	FLPNJGZGZRYFNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.9

MW (Da)

0.40

ALogP

HBA

HBD

134.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.96	8.96	1.1	1
MV4-11 CHEMBL613835	IC50	7.43	7.43	37.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.18	7.125	66.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.1	nM	8.96	Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp...	27186676
MV4-11	IC50	=	37.39	nM	7.43	Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	66.55	nM	7.18	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	85.73	nM	7.07	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