Compound Detail

CHEMBL4748782

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Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748782
Phase	Preclinical
Structure Type	MOL
InChI Key	ADUJCIPBWYSFQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.8

MW (Da)

5.93

ALogP

HBA

HBD

128.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.24

Kd 1 meas. best 10.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L-lactate dehydrogenase A chain CHEMBL4835	Kd	10.18	10.18	0.1	1
L-lactate dehydrogenase A chain CHEMBL4835	IC50	7.24	6.665	57.0	4
A673 CHEMBL614517	IC50	6.92	6.92	119.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.59	6.59	257.0	1

Parameter	Value	Units	Species
AUC	31390.0	ng.hr.mL-1	Mus musculus
AUC	10570.0	ng.hr.mL-1	Mus musculus
CL	16.1	mL.min-1.kg-1	Mus musculus
Cmax	64218.21	nM	Mus musculus
Cmax	8082.98	nM	Mus musculus
F	73.8	%	Mus musculus
Fu	-	-	Homo sapiens
Fu	0.007	-	Mus musculus
T1/2	2.78	hr	Mus musculus
T1/2	5.2	hr	Mus musculus
T1/2	4.0	hr	Mus musculus
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Mus musculus
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Mus musculus
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus
T1/2	2.5	hr	Canis lupus familiaris
T1/2	2.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L-lactate dehydrogenase A chain	Kd	=	0.0667	nM	10.18	Binding affinity to human His-tagged LDHA by SPR analysis	32902275
L-lactate dehydrogenase A chain	IC50	=	57.0	nM	7.24	Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub...	32902275
L-lactate dehydrogenase A chain	IC50	=	106.0	nM	6.97	Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cel...	32902275
A673	IC50	=	119.0	nM	6.92	Cytotoxicity against human A673 cells assessed as reduction in cell viability af...	32902275
MIA PaCa-2	IC50	=	257.0	nM	6.59	Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil...	32902275
L-lactate dehydrogenase A chain	IC50	=	403.0	nM	6.39	Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate pro...	32902275
L-lactate dehydrogenase A chain	IC50	=	873.0	nM	6.06	Inhibition of LDHA in human A673 cells assessed as decrease in lactate productio...	32902275

PubMed	DOI	Target Context	# Activities
32902275	10.1021/acs.jmedchem.0c00916	ADMET	25
32902275	10.1021/acs.jmedchem.0c00916	L-lactate dehydrogenase A chain	8
32902275	10.1021/acs.jmedchem.0c00916	Unchecked	6
32902275	10.1021/acs.jmedchem.0c00916	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32902275	10.1021/acs.jmedchem.0c00916	Aryl hydrocarbon receptor	1
32902275	10.1021/acs.jmedchem.0c00916	Nuclear receptor subfamily 1 group I member 2	1
32902275	10.1021/acs.jmedchem.0c00916	Cytochrome P450	1
32902275	10.1021/acs.jmedchem.0c00916	A673	1
32902275	10.1021/acs.jmedchem.0c00916	MIA PaCa-2	1
32902275	10.1021/acs.jmedchem.0c00916	L-lactate dehydrogenase B chain	1
32902275	10.1021/acs.jmedchem.0c00916	No relevant target	1
32902275	10.1021/acs.jmedchem.0c00916	Cytochrome P450 2C8	1
32902275	10.1021/acs.jmedchem.0c00916	Cytochrome P450 2B6	1
32902275	10.1021/acs.jmedchem.0c00916	Cytochrome P450 2C9	1
36538511	10.1021/acs.jmedchem.2c01505	von Hippel-Lindau disease tumor suppressor/L-lactate dehydrogenase A chain	1

Data from ChEMBL 36 via Core Engine