Compound Detail

CHEMBL3760062

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O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3760062
Phase	Preclinical
Structure Type	MOL
InChI Key	CTLWFVLVEGLKGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.7

MW (Da)

4.00

ALogP

HBA

HBD

37.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.92

IC50 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531	IC50	9.4	9.4	0.4	1
Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531	EC50	7.92	7.76	12.0	2
Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3758064	EC50	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Palmitoleoyl-protein carboxylesterase NOTUM	IC50	=	0.4	nM	9.4	Inhibition of human Notum using OPTS substrate by fluorescence based assay	33783220
Palmitoleoyl-protein carboxylesterase NOTUM	EC50	=	12.0	nM	7.92	Inhibition of C-terminal His-V5 tagged human Notum expressed in human HEK293F ce...	33783220
Palmitoleoyl-protein carboxylesterase NOTUM	EC50	=	13.0	nM	7.89	Inhibition of mouse notum pectinacetylesterase expressed in 293F cells by TCF/LE...	26821819
Palmitoleoyl-protein carboxylesterase NOTUM	EC50	=	25.0	nM	7.6	Inhibition of human notum pectinacetylesterase expressed in 293F cells by TCF/LE...	26821819

PubMed	DOI	Target Context	# Activities
26821819	10.1016/j.bmcl.2016.01.038	Palmitoleoyl-protein carboxylesterase NOTUM	2
33783220	10.1021/acs.jmedchem.0c01974	Palmitoleoyl-protein carboxylesterase NOTUM	2

Data from ChEMBL 36 via Core Engine