Compound Detail

CHEMBL5267752

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Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1ccc(C(=O)O)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5267752
Phase	Preclinical
Structure Type	MOL
InChI Key	NZNLHBUIPSPALM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

3.84

ALogP

HBA

HBD

109.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.75

Ki 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocarboxylate transporter 4 CHEMBL2073663	Ki	7.77	7.77	17.0	1
Monocarboxylate transporter 4 CHEMBL2073663	IC50	7.75	6.0525	18.0	4

Parameter	Value	Units	Species
CL	31.67	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocarboxylate transporter 4	Ki	=	17.0	nM	7.77	Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1...	34382802
Monocarboxylate transporter 4	IC50	=	18.0	nM	7.75	Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of rad...	34382802
Monocarboxylate transporter 4	IC50	=	79.0	nM	7.1	Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1...	34382802
Monocarboxylate transporter 4	IC50	=	13000.0	nM	4.89	Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of radioa...	34382802
Monocarboxylate transporter 4	IC50	=	34000.0	nM	4.47	Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lac...	34382802

PubMed	DOI	Target Context	# Activities
34382802	10.1021/acs.jmedchem.1c00448	Monocarboxylate transporter 4	6
34382802	10.1021/acs.jmedchem.1c00448	ADMET	5
34382802	10.1021/acs.jmedchem.1c00448	No relevant target	1

Data from ChEMBL 36 via Core Engine