Compound Detail
CHEMBL1232960
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Basic Information
| ChEMBL ID | CHEMBL1232960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLPHBZYAQYOJND-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
129.1
MW (Da)
0.08
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
EC50 1 meas. best 4.13
Ki 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Lactate dehydrogenase CHEMBL6071 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.13 | 4.13 | 74400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 153000.0 | nM | Mus musculus |
| Cmax | 158000.0 | nM | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 470.0 | nM | 6.33 | Binding affinity to Plasmodium falciparum LDH assessed as inhibitory constant | 33569941 |
| Lactate dehydrogenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant Plasmodium falciparum LDH | 33569941 |
| L-lactate dehydrogenase A chain | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 12... | 21332213 |
| Unchecked | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human recombinant LDH | 33569941 |
| Plasmodium falciparum | EC50 | = | 74400.0 | nM | 4.13 | Antimalarial activity against drug sensitive Plasmodium falciparum 3D7 | 33569941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Plasmodium falciparum | 4 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | ADMET | 4 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Unchecked | 2 |
| 21332213 | 10.1021/jm101007q | L-lactate dehydrogenase A chain | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Lactate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine