Compound Detail

CHEMBL3582421

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CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3582421
Phase	Preclinical
Structure Type	MOL
InChI Key	LYZWLUWMPJZUDU-NBVRZTHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

4.87

ALogP

HBA

HBD

73.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocarboxylate transporter 1 CHEMBL2073709	IC50	7.64	7.555	23.0	2
Monocarboxylate transporter 1 CHEMBL4360	IC50	7.47	7.47	34.0	1
Monocarboxylate transporter 4 CHEMBL2073663	IC50	7.07	7.07	85.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocarboxylate transporter 1	IC50	=	23.0	nM	7.64	Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 w...	-
Monocarboxylate transporter 1	IC50	=	34.0	nM	7.47	Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15...	26005533
Monocarboxylate transporter 1	IC50	=	34.0	nM	7.47	Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake...	32388280
Monocarboxylate transporter 4	IC50	=	85.0	nM	7.07	Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake...	32388280

PubMed	DOI	Target Context	# Activities
26005533	10.1021/acsmedchemlett.5b00049	Monocarboxylate transporter 1	1
32388280	10.1016/j.ejmech.2020.112393	Monocarboxylate transporter 1	1
32388280	10.1016/j.ejmech.2020.112393	Monocarboxylate transporter 4	1

Data from ChEMBL 36 via Core Engine