Compound Detail

CHEMBL229839

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COc1c(C)c[n+]([O-])c(Cn2cnc3c(Cl)nc(N)nc32)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229839
Phase	Preclinical
Structure Type	MOL
InChI Key	FLKOQKIGYYKSHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.8

MW (Da)

1.37

ALogP

HBA

HBD

105.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP90 CHEMBL2095165	IC50	7.52	6.9067	30.0	3
MCF7 CHEMBL387	IC50	7.0	7.0	100.0	1
BT-474 CHEMBL614529	IC50	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP90	IC50	=	30.0	nM	7.52	Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh...	17488003
Heat shock protein HSP90	IC50	=	80.0	nM	7.1	Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation	17488003
MCF7	IC50	=	100.0	nM	7.0	Antiproliferative activity against human MCF7 cells by MTS assay	17488003
BT-474	IC50	=	150.0	nM	6.82	Antiproliferative activity against human BT474 cells by MTS assay	17488003
Heat shock protein HSP90	IC50	=	800.0	nM	6.1	Binding affinity to human recombinant HSP90 assessed as inhibition of biotinylat...	17488003

PubMed	DOI	Target Context	# Activities
17488003	10.1021/jm050752+	Heat shock protein HSP90	3
17488003	10.1021/jm050752+	MCF7	1
17488003	10.1021/jm050752+	BT-474	1

Data from ChEMBL 36 via Core Engine