Compound Detail

CHEMBL3827004

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CN(Cc1nc2c(N3CCOCC3)nc(-c3cncnc3)nc2n1C)c1ncc(C(=O)NO)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827004
Phase	Preclinical
Structure Type	MOL
InChI Key	YDADZTFICPFSQK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.5

MW (Da)

0.20

ALogP

HBA

HBD

160.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.94	8.94	1.1	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	7.55	7.55	28.1	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.33	7.225	46.7	2
MV4-11 CHEMBL613835	IC50	7.22	7.22	59.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.14	nM	8.94	Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp...	27186676
PI3-kinase p110-alpha/p85-alpha	IC50	=	28.06	nM	7.55	Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expr...	27186676
NON-PROTEIN TARGET	IC50	=	46.66	nM	7.33	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h...	27186676
MV4-11	IC50	=	59.8	nM	7.22	Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	75.08	nM	7.12	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	Histone deacetylase 1	1
27186676	10.1021/acs.jmedchem.6b00579	PI3-kinase p110-alpha/p85-alpha	1
27186676	10.1021/acs.jmedchem.6b00579	MV4-11	1

Data from ChEMBL 36 via Core Engine