Compound Detail

CHEMBL244060

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COc1ccc(CC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244060
Phase	Preclinical
Structure Type	MOL
InChI Key	YTQOMKQMSYYYRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.19

ALogP

HBA

HBD

79.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.89	5.89	1300.0	1
MCF7 CHEMBL387	IC50	5.66	5.66	2200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.57	5.475	2700.0	2
HCT-15 CHEMBL612263	IC50	5.55	5.55	2800.0	1
A549 CHEMBL392	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	1300.0	nM	5.89	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	2200.0	nM	5.66	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	2700.0	nM	5.57	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	2800.0	nM	5.55	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	3200.0	nM	5.5	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4200.0	nM	5.38	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777

PubMed	DOI	Target Context	# Activities
17658777	10.1021/jm070315q	NON-PROTEIN TARGET	2
17658777	10.1021/jm070315q	HCT-15	1
17658777	10.1021/jm070315q	LoVo	1
17658777	10.1021/jm070315q	A549	1
17658777	10.1021/jm070315q	MCF7	1
17658777	10.1021/jm070315q	Mus musculus	1
17658777	10.1021/jm070315q	L1210	1

Data from ChEMBL 36 via Core Engine