Compound Detail

CHEMBL3828628

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CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc4ccccc4c3)nc2n1C)c1ncc(C(=O)NO)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3828628
Phase	Preclinical
Structure Type	MOL
InChI Key	FRPKYYIEENVXNJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.6

MW (Da)

1.96

ALogP

HBA

HBD

147.3

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	8.13	8.13	7.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.04	7.465	9.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.6	nM	8.8	Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp...	27186676
MV4-11	IC50	=	7.46	nM	8.13	Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	9.22	nM	8.04	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h...	27186676
NON-PROTEIN TARGET	IC50	=	129.5	nM	6.89	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