Compound Detail

CHEMBL3426786

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COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3426786
Phase	Preclinical
Structure Type	MOL
InChI Key	CTIUXKPDRMOIEF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.8

MW (Da)

1.15

ALogP

HBA

HBD

139.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endoplasmin CHEMBL4748	Kd	6.28	6.28	520.0	2
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	6.06	6.06	870.0	1
Unchecked CHEMBL612545	Kd	6.06	6.06	870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endoplasmin	Kd	=	520.0	nM	6.28	Binding affinity to canine full-length His-tagged GRP94 (28 to 754 residues lack...	25901531
Endoplasmin	Kd	=	520.0	nM	6.28	Inhibition of FITC-geldanamycin binding to canine GRP94 incubated for 5 hrs by f...	30351001
Unchecked	Kd	=	870.0	nM	6.06	Binding affinity to full length yeast His-tagged Hsp90 (1 to 709) overexpressed ...	25901531
Heat shock protein HSP 90-alpha	Kd	=	870.0	nM	6.06	Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) incubated...	30351001

PubMed	DOI	Target Context	# Activities
25901531	10.1021/acs.jmedchem.5b00197	Endoplasmin	1
25901531	10.1021/acs.jmedchem.5b00197	Unchecked	1
30351001	10.1021/acs.jmedchem.8b00800	Endoplasmin	1
30351001	10.1021/acs.jmedchem.8b00800	Heat shock protein HSP 90-alpha	1

Data from ChEMBL 36 via Core Engine