Compound Detail
CHEMBL4747737
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Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
Basic Information
| ChEMBL ID | CHEMBL4747737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUBDVUGKZZYCEK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
664.8
MW (Da)
6.32
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 6.71 | 6.63 | 197.0 | 4 |
| A673 CHEMBL614517 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12240.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6650.0 | ng.hr.mL-1 | Mus musculus |
| CL | 74.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 53145.4 | nM | Mus musculus |
| Cmax | 7115.14 | nM | Mus musculus |
| F | 37.0 | % | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
| T1/2 | 6.5 | 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 | = | 197.0 | nM | 6.71 | Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate pro... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 202.0 | nM | 6.7 | Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 200.0 | nM | 6.7 | Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cel... | 32902275 |
| A673 | IC50 | = | 218.0 | nM | 6.66 | Cytotoxicity against human A673 cells assessed as reduction in cell viability af... | 32902275 |
| MIA PaCa-2 | IC50 | = | 226.0 | nM | 6.65 | Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 390.0 | nM | 6.41 | 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 | 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