Compound Detail
CHEMBL526210
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CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc23)CC1
Basic Information
| ChEMBL ID | CHEMBL526210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZGGVGQQBZKOLA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.06
ALogP
6
HBA
1
HBD
66.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.33
EC50 2 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.53 | 5.985 | 296.5 | 2 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.33 | 6.33 | 464.0 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.06 | 6.06 | 873.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 6.02 | 6.02 | 949.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 296.5 | nM | 6.53 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 464.0 | nM | 6.33 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Hexose transporter 1 | IC50 | = | 873.0 | nM | 6.06 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Glucose transporter | IC50 | = | 949.0 | nM | 6.02 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Plasmodium falciparum | EC50 | = | 3630.0 | nM | 5.44 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 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 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine