Compound Detail

CHEMBL5265956

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Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5265956
Phase	Preclinical
Structure Type	MOL
InChI Key	RTMYIDQABONCOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

4.15

ALogP

HBA

HBD

109.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 6.31

Ki 1 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocarboxylate transporter 4 CHEMBL2073663	Ki	7.25	7.25	56.0	1
Monocarboxylate transporter 4 CHEMBL2073663	IC50	6.31	5.39	490.0	2

Parameter	Value	Units	Species
CL	31.67	mL.min-1.kg-1	Mus musculus
F	45.0	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocarboxylate transporter 4	Ki	=	56.0	nM	7.25	Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1...	34382802
Monocarboxylate transporter 4	IC50	=	490.0	nM	6.31	Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1...	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	ADMET	8
34382802	10.1021/acs.jmedchem.1c00448	Monocarboxylate transporter 4	3
34382802	10.1021/acs.jmedchem.1c00448	Unchecked	3
34382802	10.1021/acs.jmedchem.1c00448	No relevant target	1
34382802	10.1021/acs.jmedchem.1c00448	NCI-H358	1
34382802	10.1021/acs.jmedchem.1c00448	NCI-H441	1
34382802	10.1021/acs.jmedchem.1c00448	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine