Compound Detail

CHEMBL585539

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL585539
Phase	Preclinical
Structure Type	MOL
InChI Key	UQNRTPFLTRZEIM-MRWUDIQNSA-N
Parent Compound	CHEMBL572284
Active Moiety	CHEMBL572284

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

2.15

ALogP

HBA

HBD

112.3

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.43	8.43	3.7	1
MCF7 CHEMBL387	IC50	7.6	7.6	25.0	1
Tubulin CHEMBL2094134	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	3.7	nM	8.43	Cytotoxicity against human HeLa cells by MTT assay	19879758
MCF7	IC50	=	25.0	nM	7.6	Cytotoxicity against human MCF7 cells by MTT assay	19879758
Tubulin	IC50	=	13000.0	nM	4.89	Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by sp...	26852340

PubMed	DOI	Target Context	# Activities
26852340	10.1016/j.bmc.2016.01.007	Tubulin	3
20690624	10.1021/jm1002414	NON-PROTEIN TARGET	2
26852340	10.1016/j.bmc.2016.01.007	NON-PROTEIN TARGET	2
26852340	10.1016/j.bmc.2016.01.007	Leucine aminopeptidase	2
19879758	10.1016/j.bmcl.2009.10.064	HeLa	1
19879758	10.1016/j.bmcl.2009.10.064	MCF7	1
26852340	10.1016/j.bmc.2016.01.007	NCI-H460	1

Data from ChEMBL 36 via Core Engine