Compound Detail
CHEMBL1235045
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1235045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBRWUZLLHSXPKL-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
130.1
MW (Da)
-0.53
ALogP
5
HBA
2
HBD
96.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.73
IC50 2 meas. best 6.19
Ki 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Lactate dehydrogenase CHEMBL6071 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.73 | 4.69 | 18600.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 138000.0 | nM | Mus musculus |
| Cmax | 196000.0 | nM | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 210.0 | nM | 6.68 | Binding affinity to Plasmodium falciparum LDH assessed as inhibitory constant | 33569941 |
| Lactate dehydrogenase | IC50 | = | 650.0 | nM | 6.19 | Inhibition of recombinant Plasmodium falciparum LDH | 33569941 |
| Plasmodium falciparum | EC50 | = | 18600.0 | nM | 4.73 | Antimalarial activity against drug resistant Plasmodium falciparum KI | 33569941 |
| Plasmodium falciparum | EC50 | = | 22500.0 | nM | 4.65 | Antimalarial activity against drug sensitive Plasmodium falciparum 3D7 | 33569941 |
| Unchecked | IC50 | = | 72100.0 | nM | 4.14 | Inhibition of human recombinant LDH | 33569941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Plasmodium falciparum | 5 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | ADMET | 4 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Unchecked | 2 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Lactate dehydrogenase | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | KB | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine