Compound Detail
CHEMBL587611
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Basic Information
| ChEMBL ID | CHEMBL587611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKLUPEBKNDQOFT-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
4.70
ALogP
6
HBA
1
HBD
50.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
EC50 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 7.36 | 7.36 | 43.8 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.67 | 6.285 | 215.8 | 2 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 5.12 | 5.12 | 7538.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 5.08 | 5.08 | 8337.0 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 4.91 | 4.91 | 12363.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 43.8 | nM | 7.36 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 215.8 | nM | 6.67 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 1258.0 | nM | 5.9 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 7538.0 | nM | 5.12 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Glucose transporter | IC50 | = | 8337.0 | nM | 5.08 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Hexose transporter 1 | IC50 | = | 12363.0 | nM | 4.91 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2095176 | No relevant target | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 2 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 2 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| - | 10.6019/CHEMBL2095176 | Mycobacterium tuberculosis variant bovis BCG | 1 |
| - | 10.6019/CHEMBL2095176 | Mycobacterium tuberculosis H37Rv | 1 |
| - | 10.6019/CHEMBL2095176 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine