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Compound Detail

CHEMBL4753379

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Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753379
Phase Preclinical
Structure Type MOL
InChI Key LZIKVHXLVMNROK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
20
PK Parameters
15
Publications
0
Known Names

Molecular Properties

632.8
MW (Da)
5.79
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25FN4O4S3
MW 632.76
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.52
Kd 1 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 10.2 10.2 0.1 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 8.52 7.078 3.0 5
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 8.3 8.3 5.0 1
A673
CHEMBL614517
 IC50 6.98 6.98 105.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.46 6.46 347.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 53540.0 ng.hr.mL-1 Mus musculus
AUC 16530.0 ng.hr.mL-1 Mus musculus
CL 10.4 mL.min-1.kg-1 Mus musculus
Cmax 53448.38 nM Mus musculus
Cmax 13954.74 nM Mus musculus
F 64.0 % Mus musculus
Fu - - Homo sapiens
Fu 0.044 - Mus musculus
T1/2 2.6 hr Mus musculus
T1/2 5.3 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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 0.0634 nM 10.2 Binding affinity to human His-tagged LDHA by SPR analysis 32902275
L-lactate dehydrogenase A chain IC50 = 3.0 nM 8.52 Inhibition of human LDHA 36538511
L-lactate dehydrogenase B chain IC50 = 5.0 nM 8.3 Inhibition of human LDHB 36538511
L-lactate dehydrogenase A chain IC50 = 40.0 nM 7.4 Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... 32902275
A673 IC50 = 105.0 nM 6.98 Cytotoxicity against human A673 cells assessed as reduction in cell viability af... 32902275
L-lactate dehydrogenase A chain IC50 = 119.0 nM 6.92 Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cel... 32902275
MIA PaCa-2 IC50 = 347.0 nM 6.46 Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... 32902275
L-lactate dehydrogenase A chain IC50 = 367.0 nM 6.43 Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate pro... 32902275
L-lactate dehydrogenase A chain IC50 = 760.0 nM 6.12 Inhibition of LDHA in human A673 cells assessed as decrease in lactate productio... 32902275

Literature References

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
36538511 10.1021/acs.jmedchem.2c01505 L-lactate dehydrogenase A chain 1
36538511 10.1021/acs.jmedchem.2c01505 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine