Compound Detail

CHEMBL1222043

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CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1222043
Phase	Preclinical
Structure Type	MOL
InChI Key	BOIWFQJWKKPATQ-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

612.6

MW (Da)

5.52

ALogP

HBA

HBD

112.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

Ki 1 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.1	9.1	0.8	1
Unchecked CHEMBL612545	IC50	8.1	6.9	8.0	2
Glutathione hydrolase 1 proenzyme CHEMBL5696	IC50	5.48	5.48	3300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.8	nM	9.1	Competitive binding of mammalian GGTase-1 expressed in Sf9 cells assessed as inh...	33228976
Unchecked	IC50	=	8.0	nM	8.1	Inhibition of GGTase1	16983387
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of mammalian GGTase-1 expressed in Sf9 cells using wildtype His-tagge...	33228976
Glutathione hydrolase 1 proenzyme	IC50	=	3300.0	nM	5.48	Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincub...	27620969
NON-PROTEIN TARGET	IC50	=	23000.0	nM	4.64	Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a...	27620969

PubMed	DOI	Target Context	# Activities
16983387	10.1038/nchembio818	Unchecked	2
27620969	10.1016/j.ejmech.2016.09.002	Glutathione hydrolase 1 proenzyme	2
33228976	10.1016/j.ejmech.2020.113006	Unchecked	2
27620969	10.1016/j.ejmech.2016.09.002	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine