Compound Detail

CHEMBL4096048

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Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4096048
Phase	Preclinical
Structure Type	MOL
InChI Key	LLTXIVYBCVSFHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

4.63

ALogP

HBA

HBD

88.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.66

Kd 2 meas. best 7.42

Ki 1 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pirin CHEMBL2010627	Kd	7.42	7.42	38.0	2
Pirin CHEMBL2010627	Ki	6.72	6.72	190.0	1
Heat shock factor protein 1 CHEMBL5869	IC50	6.66	6.655	220.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pirin	Kd	=	38.02	nM	7.42	Binding affinity to recombinant human pirin by surface plasma resonance method	28004573
Pirin	Kd	=	38.0	nM	7.42	Binding affinity to recombinant human pirin by surface plasma resonance method	28004573
Pirin	Ki	=	190.0	nM	6.72	Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-base...	28004573
Heat shock factor protein 1	IC50	=	220.0	nM	6.66	Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc...	28004573
Heat shock factor protein 1	IC50	=	223.87	nM	6.65	Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc...	28004573

PubMed	DOI	Target Context	# Activities
28004573	10.1021/acs.jmedchem.6b01055	Pirin	4
28004573	10.1021/acs.jmedchem.6b01055	SK-OV-3	2
28004573	10.1021/acs.jmedchem.6b01055	Heat shock factor protein 1	2
28004573	10.1021/acs.jmedchem.6b01055	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine