Compound Detail
CHEMBL4764953
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NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4764953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYHYFDVJERPCIX-VQHVLOKHSA-N |
3
Targets
6
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
6.37
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.13 | 6.84 | 74.0 | 4 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.34 | 6.34 | 454.0 | 1 |
| A673 CHEMBL614517 | IC50 | 6.31 | 6.31 | 488.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9220.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2810.0 | ng.hr.mL-1 | Mus musculus |
| CL | 74.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 10308.29 | nM | Mus musculus |
| Cmax | 1920.8 | nM | Mus musculus |
| F | 83.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 5.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 74.0 | nM | 7.13 | Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 108.0 | nM | 6.97 | Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cel... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 149.0 | nM | 6.83 | Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate pro... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 371.0 | nM | 6.43 | Inhibition of LDHA in human A673 cells assessed as decrease in lactate productio... | 32902275 |
| MIA PaCa-2 | IC50 | = | 454.0 | nM | 6.34 | Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... | 32902275 |
| A673 | IC50 | = | 488.0 | nM | 6.31 | Cytotoxicity against human A673 cells assessed as reduction in cell viability af... | 32902275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902275 | 10.1021/acs.jmedchem.0c00916 | ADMET | 9 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | Unchecked | 5 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | L-lactate dehydrogenase A chain | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine