Compound Detail

CHEMBL303352

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O=C(O)CCC(CCCS)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303352
Phase	Preclinical
Structure Type	MOL
InChI Key	FNLNSQHJKVQCBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

206.3

MW (Da)

1.26

ALogP

HBA

HBD

74.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.05

EC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate carboxypeptidase 2 CHEMBL1892	EC50	7.89	7.89	13.0	1
Rattus norvegicus CHEMBL376	EC50	7.89	7.89	13.0	1
Glutamate carboxypeptidase 2 CHEMBL1892	IC50	7.05	7.05	90.0	6
Unchecked CHEMBL612545	IC50	7.05	7.05	90.0	1

Parameter	Value	Units	Species
AUC	2550.0	ng.hr.mL-1	Rattus norvegicus
AUC	1820.0	ng.hr.mL-1	Rattus norvegicus
AUC	1820.0	ng.hr.mL-1	Rattus norvegicus
Cmax	10811.6	nM	Rattus norvegicus
F	71.0	%	Rattus norvegicus
T1/2	1.05	hr	Rattus norvegicus
T1/2	1.18	hr	Rattus norvegicus
Tmax	0.16	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate carboxypeptidase 2	EC50	=	13.0	nM	7.89	Concentration required for the neuroprotective effect determined by inhibition o...	12798312
Rattus norvegicus	EC50	=	13.0	nM	7.89	Neuroprotective effect against ischemic injury with median effective concentrati...	15801825
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of Glutamate carboxypeptidase II	12798312
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxype...	12723961
Unchecked	IC50	=	90.0	nM	7.05	In vitro inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to Glutamate ...	15801825
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G	21074428
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate ...	22642259
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of GCP2 (unknown origin)	24354364
Glutamate carboxypeptidase 2	IC50	=	90.0	nM	7.05	Inhibition of GCP-2 (unknown origin)	22949627

PubMed	DOI	Target Context	# Activities
12723961	10.1021/jm020515w	Unchecked	12
12723961	10.1021/jm020515w	Rattus norvegicus	6
12798312	10.1016/s0960-894x(03)00407-4	Glutamate carboxypeptidase 2	2
12723961	10.1021/jm020515w	Angiotensin-converting enzyme	2
12723961	10.1021/jm020515w	Interstitial collagenase	2
12723961	10.1021/jm020515w	72 kDa type IV collagenase	2
12723961	10.1021/jm020515w	Stromelysin-1	2
12723961	10.1021/jm020515w	Matrilysin	2
12723961	10.1021/jm020515w	Matrix metalloproteinase-9	2
12723961	10.1021/jm020515w	Neprilysin	2
22949627	10.1124/dmd.112.046821	Glutamate carboxypeptidase 2	1
24354364	10.1021/jm401703a	Glutamate carboxypeptidase 2	1
24354364	10.1021/jm401703a	Liver microsome	1
22642259	10.1021/jm300488m	Rattus norvegicus	1
22642259	10.1021/jm300488m	Glutamate carboxypeptidase 2	1
21074428	10.1016/j.bmcl.2010.10.109	Glutamate carboxypeptidase 2	1
15801825	10.1021/jm049258g	Rattus norvegicus	1
15801825	10.1021/jm049258g	Unchecked	1
12723961	10.1021/jm020515w	ADMET	1
12723961	10.1021/jm020515w	Glutamate carboxypeptidase 2	1

Data from ChEMBL 36 via Core Engine