Compound Detail

CHEMBL3235340

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CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CC5)c4)c2C1)CC(C)(C)CC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235340
Phase	Preclinical
Structure Type	MOL
InChI Key	BGFYCZKQHDTLHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.29

ALogP

HBA

HBD

80.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.34

IC50 1 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	Ki	7.34	7.34	46.0	1
Heat shock protein HSP 90-beta CHEMBL4303	Ki	7.32	7.32	48.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	Ki	=	46.0	nM	7.34	Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a...	24673104
Heat shock protein HSP 90-beta	Ki	=	48.0	nM	7.32	Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af...	24673104
Heat shock protein HSP 90-beta	IC50	=	420.0	nM	6.38	Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed a...	24673104

PubMed	DOI	Target Context	# Activities
24673104	10.1021/jm500042s	Heat shock protein HSP 90-beta	2
24673104	10.1021/jm500042s	Heat shock protein HSP 90-alpha	1
24673104	10.1021/jm500042s	Endoplasmin	1
24673104	10.1021/jm500042s	Heat shock protein 75 kDa, mitochondrial	1

Data from ChEMBL 36 via Core Engine