Compound Detail

CHEMBL4545133

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CCCCCCCCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4545133
Phase	Preclinical
Structure Type	MOL
InChI Key	NMIJWLWHFWIMBB-ANYBSYGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.7

MW (Da)

7.05

ALogP

HBA

HBD

75.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.14	4.14	72020.0	1
SW-620 CHEMBL612262	IC50	4.04	4.04	91690.0	1
HCT-116 CHEMBL394	IC50	4.0	4.0	98830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	72020.0	nM	4.14	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31586832
SW-620	IC50	=	91690.0	nM	4.04	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31586832
HCT-116	IC50	=	98830.0	nM	4.0	Antiproliferative activity against human HCT116cells assessed as reduction in ce...	31586832

PubMed	DOI	Target Context	# Activities
31586832	10.1016/j.ejmech.2019.111739	HFF	1
31586832	10.1016/j.ejmech.2019.111739	SW-620	1
31586832	10.1016/j.ejmech.2019.111739	MCF7	1
31586832	10.1016/j.ejmech.2019.111739	HepG2	1
31586832	10.1016/j.ejmech.2019.111739	HeLa	1
31586832	10.1016/j.ejmech.2019.111739	HCT-116	1
31586832	10.1016/j.ejmech.2019.111739	CFPAC-1	1
31586832	10.1016/j.ejmech.2019.111739	A549	1

Data from ChEMBL 36 via Core Engine