Compound Detail

CHEMBL5567226

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5567226
Phase	Preclinical
Structure Type	MOL
InChI Key	WLCDHTWEAIXCCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

4.08

ALogP

HBA

HBD

67.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	5.85	5.81	1400.0	2
Unchecked CHEMBL612545	Kd	5.37	5.37	4300.0	1
Heat shock protein HSP 90-beta CHEMBL4303	Kd	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	Kd	=	1400.0	nM	5.85	Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e...	38788300
Heat shock protein HSP 90-alpha	Kd	=	1700.0	nM	5.77	Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) e...	38788300
Unchecked	Kd	=	4300.0	nM	5.37	Binding affinity to human N-terminal his tagged Hsp90alpha S52A mutant expressed...	38788300
Heat shock protein HSP 90-beta	Kd	=	5400.0	nM	5.27	Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) ex...	38788300

PubMed	DOI	Target Context	# Activities
38788300	10.1016/j.ejmech.2024.116505	Heat shock protein HSP 90-alpha	5
38788300	10.1016/j.ejmech.2024.116505	Unchecked	2
38788300	10.1016/j.ejmech.2024.116505	Heat shock protein HSP 90-beta	1

Data from ChEMBL 36 via Core Engine