Compound Detail

CHEMBL4533346

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O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc[nH]3)nc21)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4533346
Phase	Preclinical
Structure Type	MOL
InChI Key	FAGLLDNUXYLWHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

2.11

ALogP

HBA

HBD

121.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	7.82	7.82	15.3	1
MM1.S CHEMBL4296471	IC50	7.28	7.28	52.3	1
HCT-116 CHEMBL394	IC50	6.97	6.97	106.9	1
MCF7 CHEMBL387	IC50	6.74	6.74	180.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	15.3	nM	7.82	Antiproliferative activity against human Raji cells after 72 hrs by MTT assay	30629434
MM1.S	IC50	=	52.3	nM	7.28	Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay	30629434
HCT-116	IC50	=	106.9	nM	6.97	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30629434
MCF7	IC50	=	180.4	nM	6.74	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	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