Compound Detail

CHEMBL4589811

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Nc1ncc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4589811
Phase	Preclinical
Structure Type	MOL
InChI Key	OJTVTBISSIZDQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

1.16

ALogP

HBA

HBD

157.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	7.5	7.5	31.7	1
MM1.S CHEMBL4296471	IC50	7.49	7.49	32.6	1
HCT-116 CHEMBL394	IC50	6.79	6.79	163.0	1
MCF7 CHEMBL387	IC50	6.66	6.66	221.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	31.7	nM	7.5	Antiproliferative activity against human Raji cells after 72 hrs by MTT assay	30629434
MM1.S	IC50	=	32.6	nM	7.49	Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay	30629434
HCT-116	IC50	=	163.0	nM	6.79	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30629434
MCF7	IC50	=	221.0	nM	6.66	Antiproliferative activity against human MCF7 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	PI3-kinase p110-alpha/p85-alpha	1
30629434	10.1021/acs.jmedchem.8b01825	HCT-116	1
30629434	10.1021/acs.jmedchem.8b01825	Raji	1
30629434	10.1021/acs.jmedchem.8b01825	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine