Compound Detail
CHEMBL530275
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Basic Information
| ChEMBL ID | CHEMBL530275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVBQRAPNJPDSJM-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.16
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.1 | 5.425 | 794.3 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.08 | 5.77 | 830.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 794.33 | nM | 6.1 | GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... | - |
| Trypanosoma brucei brucei | IC50 | = | 830.0 | nM | 6.08 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Leishmania donovani | IC50 | = | 3162.28 | nM | 5.5 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... | - |
| Trypanosoma brucei brucei | IC50 | = | 3510.0 | nM | 5.46 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Leishmania donovani | IC50 | = | 3981.07 | nM | 5.4 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... | - |
| Leishmania donovani | IC50 | = | 19952.62 | nM | 4.7 | GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... | - |
| HepG2 | IC50 | = | 39810.72 | nM | 4.4 | GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 15 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3430912 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 4 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| - | 10.6019/CHEMBL2095176 | No relevant target | 2 |
| - | 10.6019/CHEMBL4513149 | HEK293 | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 30647879 | 10.1039/C8MD00319J | Unchecked | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL2095176 | ADMET | 1 |
| - | 10.6019/CHEMBL2095176 | Mycobacterium tuberculosis H37Rv | 1 |
| - | 10.6019/CHEMBL2095176 | Mycobacterium tuberculosis variant bovis BCG | 1 |
Data from ChEMBL 36 via Core Engine