Compound Detail

CHEMBL3986860

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COc1cc2nccc(C(OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3986860
Phase	Preclinical
Structure Type	MOL
InChI Key	KVLCFZCGIFOHCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

5.10

ALogP

HBA

HBD

76.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1299 CHEMBL612255	IC50	6.0	6.0	1000.0	1
MDA-MB-231 CHEMBL400	IC50	5.3	5.3	5000.0	1
Hs-578T CHEMBL614645	IC50	5.3	5.3	5000.0	1
BT-549 CHEMBL614072	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1299	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ...	36549397
MDA-MB-231	IC50	=	5000.0	nM	5.3	Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib...	33650861
Hs-578T	IC50	=	5000.0	nM	5.3	Anticancer activity against human Hs-578T cells assessed as cell growth inhibiti...	33650861
BT-549	IC50	=	15000.0	nM	4.82	Anticancer activity against human BT-549 cells assessed as cell growth inhibitio...	33650861

PubMed	DOI	Target Context	# Activities
27745993	10.1016/j.bmc.2016.09.067	Heat shock protein HSP90	2
36549397	10.1016/j.bmcl.2022.129111	NCI-H1299	1
33650861	10.1021/acs.jmedchem.0c01180	MDA-MB-231	1
33650861	10.1021/acs.jmedchem.0c01180	Hs-578T	1
33650861	10.1021/acs.jmedchem.0c01180	BT-549	1

Data from ChEMBL 36 via Core Engine