Compound Detail

CHEMBL150332

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NC(N)=CCCSCC(CS)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL150332
Phase	Preclinical
Structure Type	MOL
InChI Key	CCERQBAQGHKARC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

236.4

MW (Da)

0.50

ALogP

HBA

HBD

89.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carboxypeptidase B2 CHEMBL3419	IC50	8.09	8.09	8.2	1
Carboxypeptidase M CHEMBL3038	IC50	7.89	7.89	13.0	1
Unchecked CHEMBL612545	IC50	7.77	7.77	17.0	1
ADMET CHEMBL612558	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carboxypeptidase B2	IC50	=	8.2	nM	8.09	In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in ...	14640538
Carboxypeptidase M	IC50	=	13.0	nM	7.89	In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in ...	14640538
Unchecked	IC50	=	17.0	nM	7.77	In vitro inhibition of purified Carboxypeptidase N (CPN) by clot lysis assay in ...	14640538
ADMET	IC50	=	200.0	nM	6.7	In vitro inhibition of thrombin-activatable fibrinolysis was determined by clot ...	14640538

PubMed	DOI	Target Context	# Activities
14640538	10.1021/jm034141y	ADMET	2
14640538	10.1021/jm034141y	Carboxypeptidase B2	1
14640538	10.1021/jm034141y	Carboxypeptidase A1	1
14640538	10.1021/jm034141y	Unchecked	1
14640538	10.1021/jm034141y	Carboxypeptidase M	1

Data from ChEMBL 36 via Core Engine