Compound Detail

CHEMBL3235358

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Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235358
Phase	Preclinical
Structure Type	MOL
InChI Key	FLANSLWVOMGKFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.5

MW (Da)

4.52

ALogP

HBA

HBD

51.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.85

IC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-beta CHEMBL4303	Ki	6.85	6.85	140.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	Ki	6.75	6.75	180.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-beta	Ki	=	140.0	nM	6.85	Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af...	24673104
Heat shock protein HSP 90-alpha	Ki	=	180.0	nM	6.75	Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a...	24673104
Heat shock protein HSP 90-beta	IC50	=	1700.0	nM	5.77	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