Compound Detail

CHEMBL4467799

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COc1cccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4467799
Phase	Preclinical
Structure Type	MOL
InChI Key	LEWLFGLUQJDFOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

4.12

ALogP

HBA

HBD

59.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.81	4.81	15330.0	1
HepG2 CHEMBL395	IC50	4.58	4.58	26070.0	1
A-375 CHEMBL613859	IC50	4.52	4.52	30440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	15330.0	nM	4.81	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31228810
HepG2	IC50	=	26070.0	nM	4.58	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31228810
A-375	IC50	=	30440.0	nM	4.52	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31228810

PubMed	DOI	Target Context	# Activities
31228810	10.1016/j.ejmech.2019.06.021	PI3-kinase p110-delta/p85-alpha	2
31228810	10.1016/j.ejmech.2019.06.021	Serine/threonine-protein kinase mTOR	1
31228810	10.1016/j.ejmech.2019.06.021	A549	1
31228810	10.1016/j.ejmech.2019.06.021	HeLa	1
31228810	10.1016/j.ejmech.2019.06.021	HCT-116	1
31228810	10.1016/j.ejmech.2019.06.021	HepG2	1
31228810	10.1016/j.ejmech.2019.06.021	A-375	1
31228810	10.1016/j.ejmech.2019.06.021	MCF7	1

Data from ChEMBL 36 via Core Engine