Compound Detail

CHEMBL4435732

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C/C(=C/C(=O)c1ccccc1)Nc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(N/C(C)=C/C(=O)c4ccccc4)c3)C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4435732
Phase	Preclinical
Structure Type	MOL
InChI Key	RHDWYIJDJSBJIL-ZKGDVFDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

607.8

MW (Da)

8.07

ALogP

HBA

HBD

78.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THP-1 CHEMBL614245	IC50	5.93	5.93	1170.0	1
K562 CHEMBL385	IC50	5.32	5.32	4800.0	1
HepG2 CHEMBL395	IC50	5.26	5.26	5520.0	1
L02 CHEMBL4296457	IC50	4.88	4.88	13130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	IC50	=	1170.0	nM	5.93	Cytotoxicity against human THP1 Cells	31129455
K562	IC50	=	4800.0	nM	5.32	Antiproliferative activity against human K562 Cells	31129455
HepG2	IC50	=	5520.0	nM	5.26	Cytotoxicity against human HepG2 Cells	31129455
L02	IC50	=	13130.0	nM	4.88	Cytotoxicity against human LO2 Cells	31129455

PubMed	DOI	Target Context	# Activities
31129455	10.1016/j.ejmech.2019.04.058	HepG2	1
31129455	10.1016/j.ejmech.2019.04.058	HeLa	1
31129455	10.1016/j.ejmech.2019.04.058	K562	1
31129455	10.1016/j.ejmech.2019.04.058	THP-1	1
31129455	10.1016/j.ejmech.2019.04.058	L02	1

Data from ChEMBL 36 via Core Engine