Compound Detail

CHEMBL4445734

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Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)-c4nc6cc7ccccc7cc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4445734
Phase	Preclinical
Structure Type	MOL
InChI Key	JKGLVYYKFNRTLY-RPYDWOHKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

813.0

MW (Da)

6.54

ALogP

HBA

HBD

179.1

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H22 CHEMBL614998	IC50	7.5	7.5	32.0	1
A-375 CHEMBL613859	IC50	7.36	7.36	44.0	1
Bel-7402 CHEMBL614279	IC50	7.35	7.35	44.3	1
MCF7 CHEMBL387	IC50	7.3	7.3	49.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H22	IC50	=	32.0	nM	7.5	Antiproliferative activity against mouse H22 cells assessed as reduction in cell...	30925340
A-375	IC50	=	44.0	nM	7.36	Antiproliferative activity against human A375 cells assessed as reduction in cel...	30925340
Bel-7402	IC50	=	44.3	nM	7.35	Antiproliferative activity against human Bel7402 cells assessed as reduction in ...	30925340
MCF7	IC50	=	49.6	nM	7.3	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	30925340

PubMed	DOI	Target Context	# Activities
30925340	10.1016/j.ejmech.2019.03.051	Bel-7402	2
30925340	10.1016/j.ejmech.2019.03.051	MCF7	2
30925340	10.1016/j.ejmech.2019.03.051	A-375	2
30925340	10.1016/j.ejmech.2019.03.051	H22	2

Data from ChEMBL 36 via Core Engine