Compound Detail

CHEMBL204887

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CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL204887
Phase	Preclinical
Structure Type	MOL
InChI Key	NZCREMNPFKLVGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.6

MW (Da)

4.50

ALogP

HBA

HBD

64.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.46

IC50 1 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	9.59	9.59	0.3	1
Monocarboxylate transporter 1 CHEMBL4360	Ki	9.46	9.4033	0.3	3

Parameter	Value	Units	Species
CL	43.0	uL.min-1.(10^6cells)-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	0.257	nM	9.59	Antiproliferative activity against human PBMC assessed as inhibition of PMA/iono...	16370372
Monocarboxylate transporter 1	Ki	=	0.35	nM	9.46	Binding affinity to MCT1 by FB assay	16455256
Monocarboxylate transporter 1	Ki	=	0.3548	nM	9.45	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372
Monocarboxylate transporter 1	Ki	=	0.5012	nM	9.3	Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3...	16370372

PubMed	DOI	Target Context	# Activities
16370372	10.1038/nchembio744	Monocarboxylate transporter 1	2
16455256	10.1016/j.bmcl.2006.01.024	Monocarboxylate transporter 1	1
16455256	10.1016/j.bmcl.2006.01.024	Hepatocyte	1
16455256	10.1016/j.bmcl.2006.01.024	No relevant target	1
16370372	10.1038/nchembio744	PBMC	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine