Compound Detail
CHEMBL588020
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COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(F)ccc(F)c5[nH]4)CC3)c2n1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL588020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGFQWDQSJRRITP-FTBISJDPSA-N |
| Parent Compound | CHEMBL546279 |
| Active Moiety | CHEMBL546279 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.69
ALogP
6
HBA
3
HBD
86.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.51 | 6.51 | 308.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.05 | 6.05 | 887.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 5.86 | 5.86 | 1367.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexose transporter 1 | IC50 | = | 308.0 | nM | 6.51 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 887.0 | nM | 6.05 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Glucose transporter | IC50 | = | 1367.0 | nM | 5.86 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 2 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 2 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine