Compound Detail

CHEMBL4452658

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COc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452658
Phase	Preclinical
Structure Type	MOL
InChI Key	WTCNUMNGPFXKCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

2.79

ALogP

HBA

HBD

114.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	7.53	7.53	29.3	1
HCT-116 CHEMBL394	IC50	7.42	7.42	38.0	1
MCF7 CHEMBL387	IC50	7.15	7.15	70.6	1
MM1.S CHEMBL4296471	IC50	6.45	6.45	353.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	29.3	nM	7.53	Antiproliferative activity against human Raji cells after 72 hrs by MTT assay	30629434
HCT-116	IC50	=	38.0	nM	7.42	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30629434
MCF7	IC50	=	70.6	nM	7.15	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30629434
MM1.S	IC50	=	353.5	nM	6.45	Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay	30629434

PubMed	DOI	Target Context	# Activities
30629434	10.1021/acs.jmedchem.8b01825	MCF7	1
30629434	10.1021/acs.jmedchem.8b01825	MM1.S	1
30629434	10.1021/acs.jmedchem.8b01825	HCT-116	1
30629434	10.1021/acs.jmedchem.8b01825	Raji	1
30629434	10.1021/acs.jmedchem.8b01825	PI3-kinase p110-alpha/p85-alpha	1
30629434	10.1021/acs.jmedchem.8b01825	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine