Compound Detail
CHEMBL529452
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COc1ccc2ncc(F)c(NC(=O)C3CCC(NCc4cc5c(F)cccc5[nH]4)CC3)c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL529452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACFTXNZNXXXQPE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL580792 |
| Active Moiety | CHEMBL580792 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.69
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.58 | 6.58 | 262.0 | 1 |
| Glucose transporter CHEMBL3431938 | IC50 | 5.94 | 5.94 | 1147.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 5.88 | 5.88 | 1313.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexose transporter 1 | IC50 | = | 262.0 | nM | 6.58 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Glucose transporter | IC50 | = | 1147.0 | nM | 5.94 | ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... | - |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 1313.0 | nM | 5.88 | 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 | Glucose transporter | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 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 |
Data from ChEMBL 36 via Core Engine