hCES2A-IN-9d

hCES2A-IN-9d : Covalent Inhibitor of CES2

Structure

SERP Rating

In Cells

(1 ratings)

In Model Organisms

(0 ratings)

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Probe hCES2A-IN-9d is in the process of SERP review.

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Information

CES2

Covalent Inhibitor

up to 100 nM

In Vitro Validations

Uniprot ID: O00748

Target Class: Enzyme

Target SubClass: carboxylesterase/lipase

Potency: IC50

Potency Value: 0.12 nM

Potency Assay: Enzymatic assay

PDB ID for probe-target interaction (3D structure): --

Target aliases:

Cocaine esterase, ICE, CES2, EST2_HUMAN, hCE-2, CE ...

DOI Reference: 10.1021/acs.jmedchem.5c00563

Uniprot ID: O00748

Target Class: Enzyme

Target SubClass: carboxylesterase/lipase

Potency: Ki

Potency Value: 0.42 nM

Potency Assay: Binding kinetics assay

PDB ID for probe-target interaction (3D structure): --

Target aliases:

Cocaine esterase, ICE, CES2, EST2_HUMAN, hCE-2, CE ...

DOI Reference: 10.1021/acs.jmedchem.5c00563

Uniprot ID: O00748

Target Class: Enzyme

Target SubClass: carboxylesterase/lipase

Potency Value: kinact 0.052 min–1

Potency Assay: Binding kinetics assay

PDB ID for probe-target interaction (3D structure): --

Target aliases:

Cocaine esterase, ICE, CES2, EST2_HUMAN, hCE-2, CE ...

DOI Reference: 10.1021/acs.jmedchem.5c00563

In Cell Validations

In Vivo Data

No in Vivo Validations

Off-Target Selectivity Assesments

Potency assay (off target): Cpd 9d was 59x selective again CES1A in biochemical assays.

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SERP ratings and comments

SERP Ratings

In Cell Rating

SERP Comments:

hCES2A_IN-9 (compound 9d) is a highly potent covalent hCES2A inhibitor with cellular activity. However, further studies are needed before considering this compound as a hCES2A specific probe. Critical points are specificity and in vitro target engagement. To fulfil the criteria of covalent probes the authors should perform cell based chemoproteomics to ensure its proteome wide selectivity or alternatively the compound should be profiled in a wider panel of targets. Providing inactive control compound would be beneficial and the cytotoxicity of the compound should be evaluated on HepG2 cells.

(last updated: 17 Aug 2025 )