Compound Detail

CHEMBL4470956

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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	CHEMBL4470956
Phase	Preclinical
Structure Type	MOL
InChI Key	JKGLVYYKFNRTLY-CNJPZCRTSA-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 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.63	7.63	23.5	1
A-375 CHEMBL613859	IC50	7.6	7.6	25.3	1
Bel-7402 CHEMBL614279	IC50	7.58	7.58	26.6	1
H22 CHEMBL614998	IC50	7.54	7.54	28.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	23.5	nM	7.63	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	30925340
A-375	IC50	=	25.3	nM	7.6	Antiproliferative activity against human A375 cells assessed as reduction in cel...	30925340
Bel-7402	IC50	=	26.6	nM	7.58	Antiproliferative activity against human Bel7402 cells assessed as reduction in ...	30925340
H22	IC50	=	28.8	nM	7.54	Antiproliferative activity against mouse H22 cells assessed as reduction in cell...	30925340

PubMed	DOI	Target Context	# Activities
30925340	10.1016/j.ejmech.2019.03.051	H22	16
30925340	10.1016/j.ejmech.2019.03.051	MCF7	3
30925340	10.1016/j.ejmech.2019.03.051	Bel-7402	2
30925340	10.1016/j.ejmech.2019.03.051	A-375	2
30925340	10.1016/j.ejmech.2019.03.051	ADMET	1

Data from ChEMBL 36 via Core Engine