Compound Detail

CHEMBL4521497

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COc1ccc(-c2cc(OCCN(c3ncc(C(=O)NO)cn3)C(C)C)c3ncnc(C)c3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4521497
Phase	Preclinical
Structure Type	MOL
InChI Key	MKBSSERECOKTHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.5

MW (Da)

3.21

ALogP

HBA

HBD

135.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 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
HCT-116 CHEMBL394	IC50	7.41	7.41	39.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.09	7.09	82.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.6	nM	8.8	Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expr...	31117517
HCT-116	IC50	=	39.0	nM	7.41	Antiproliferative activity against human HCT116 cells after 96 hrs by MTT assay	31117517
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	82.0	nM	7.09	Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for ...	31117517

PubMed	DOI	Target Context	# Activities
31117517	10.1021/acs.jmedchem.9b00390	Histone deacetylase 1	1
31117517	10.1021/acs.jmedchem.9b00390	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
31117517	10.1021/acs.jmedchem.9b00390	HCT-116	1

Data from ChEMBL 36 via Core Engine