Compound Detail

CHEMBL315970

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CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315970
Phase	Preclinical
Structure Type	MOL
InChI Key	HSGYYWSMLDCHQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

3.36

ALogP

HBA

HBD

48.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.81

IC50 2 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocarboxylate transporter 1 CHEMBL4360	Ki	7.81	7.57	15.5	2
Jurkat CHEMBL397	Ki	7.64	7.64	23.0	1
Unchecked CHEMBL612545	IC50	7.58	7.58	26.0	1
PBMC CHEMBL613107	IC50	7.25	7.25	56.2	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocarboxylate transporter 1	Ki	=	15.49	nM	7.81	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372
Jurkat	Ki	=	23.0	nM	7.64	Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan...	7629796
Unchecked	IC50	=	26.0	nM	7.58	Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ...	7629796
Monocarboxylate transporter 1	Ki	=	46.77	nM	7.33	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372
PBMC	IC50	=	56.23	nM	7.25	Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono...	16370372

PubMed	DOI	Target Context	# Activities
16370372	10.1038/nchembio744	Monocarboxylate transporter 1	2
-	10.6019/CHEMBL3301361	No relevant target	2
7629796	10.1021/jm00014a009	Unchecked	1
7629796	10.1021/jm00014a009	Jurkat	1
16370372	10.1038/nchembio744	PBMC	1
-	10.6019/CHEMBL3301361	ADMET	1

Data from ChEMBL 36 via Core Engine