Compound Detail

CHEMBL576671

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CC1CCN(C(=S)SSC(=S)N2CCC(C)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL576671
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJWKZFMAEHKGBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.6

MW (Da)

4.40

ALogP

HBA

HBD

6.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monoglyceride lipase CHEMBL4191	IC50	6.57	6.57	269.1	1
D-3-phosphoglycerate dehydrogenase CHEMBL2311243	IC50	6.24	6.24	580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monoglyceride lipase	IC50	=	269.15	nM	6.57	Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ...	19883085
D-3-phosphoglycerate dehydrogenase	IC50	=	580.0	nM	6.24	Inhibition of human PHGDH by fluorescence based analysis	33756126

PubMed	DOI	Target Context	# Activities
27084496	10.1016/j.ejmech.2016.03.012	Trichomonas vaginalis	3
19883085	10.1021/jm901323s	Monoglyceride lipase	2
19883085	10.1021/jm901323s	Fatty-acid amide hydrolase 1	1
27084496	10.1016/j.ejmech.2016.03.012	Unchecked	1
27084496	10.1016/j.ejmech.2016.03.012	Candida albicans	1
27084496	10.1016/j.ejmech.2016.03.012	Cryptococcus neoformans	1
27084496	10.1016/j.ejmech.2016.03.012	Sporothrix schenckii	1
27084496	10.1016/j.ejmech.2016.03.012	Trichophyton mentagrophytes	1
27084496	10.1016/j.ejmech.2016.03.012	Candida parapsilosis	1
33756126	10.1016/j.ejmech.2021.113379	D-3-phosphoglycerate dehydrogenase	1

Data from ChEMBL 36 via Core Engine