Compound Detail

CHEMBL4858636

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Oc1ccc(C(=O)Nc2ccccc2N)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858636
Phase	Preclinical
Structure Type	MOL
InChI Key	LTSKVFZVFFBSPP-KTKRTIGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

5.91

ALogP

HBA

HBD

114.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.89	5.89	1293.0	1
MCF7 CHEMBL387	IC50	5.58	5.58	2612.0	1
U-937 CHEMBL612794	IC50	5.49	5.49	3219.0	1
HepG2 CHEMBL395	IC50	5.31	5.31	4919.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	1293.0	nM	5.89	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	34454126
MCF7	IC50	=	2612.0	nM	5.58	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34454126
U-937	IC50	=	3219.0	nM	5.49	Antiproliferative activity against human U-937 cells assessed as cell growth inh...	34454126
HepG2	IC50	=	4919.0	nM	5.31	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	34454126

PubMed	DOI	Target Context	# Activities
34454126	10.1016/j.ejmech.2021.113790	U-937	1
34454126	10.1016/j.ejmech.2021.113790	A549	1
34454126	10.1016/j.ejmech.2021.113790	MGC-803	1
34454126	10.1016/j.ejmech.2021.113790	HepG2	1
34454126	10.1016/j.ejmech.2021.113790	MCF7	1
34454126	10.1016/j.ejmech.2021.113790	HeLa	1

Data from ChEMBL 36 via Core Engine