Compound Detail

CHEMBL242178

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CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4cc(O)ccc4O)cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242178
Phase	Preclinical
Structure Type	MOL
InChI Key	GNARBLXTTFGPGS-CFRMEGHHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

3.16

ALogP

HBA

HBD

93.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.11	5.11	7800.0	1
LoVo CHEMBL614721	IC50	5.08	5.08	8400.0	1
A549 CHEMBL392	IC50	5.04	5.04	9100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7800.0	nM	5.11	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
LoVo	IC50	=	8400.0	nM	5.08	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
A549	IC50	=	9100.0	nM	5.04	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777

PubMed	DOI	Target Context	# Activities
17658777	10.1021/jm070315q	Mus musculus	19
17658777	10.1021/jm070315q	L1210	8
17658777	10.1021/jm070315q	NON-PROTEIN TARGET	2
17658777	10.1021/jm070315q	MCF7	2
17658777	10.1021/jm070315q	HCT-15	1
17658777	10.1021/jm070315q	LoVo	1
17658777	10.1021/jm070315q	A549	1
17658777	10.1021/jm070315q	DNA topoisomerase 1	1
17658777	10.1021/jm070315q	DNA topoisomerase 2-alpha	1
17658777	10.1021/jm070315q	Unchecked	1

Data from ChEMBL 36 via Core Engine