Compound Detail

CHEMBL376166

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COc1ccc(I)c(Cc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL376166
Phase	Preclinical
Structure Type	MOL
InChI Key	FESSHDMIDYWMDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.4

MW (Da)

3.25

ALogP

HBA

HBD

90.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP90 CHEMBL2095165	IC50	7.05	6.64	90.0	3
BT-474 CHEMBL614529	IC50	7.0	7.0	100.0	1
MCF7 CHEMBL387	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP90	IC50	=	90.0	nM	7.05	Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation	17488003
BT-474	IC50	=	100.0	nM	7.0	Antiproliferative activity against human BT474 cells by MTS assay	17488003
Heat shock protein HSP90	IC50	=	150.0	nM	6.82	Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh...	17488003
MCF7	IC50	=	500.0	nM	6.3	Antiproliferative activity against human MCF7 cells by MTS assay	17488003
Heat shock protein HSP90	IC50	=	900.0	nM	6.05	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