Compound Detail
CHEMBL4456076
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CC(CCNc1ccnc2cc(Cl)ccc12)NCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4456076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSOGYFIIHGZAPO-IHSOTEIRSA-N |
| Parent Compound | CHEMBL4596097 |
| Active Moiety | CHEMBL4596097 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.1
MW (Da)
5.89
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.91 | 7.84 | 12.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 12.18 | nM | 7.91 | Antiparasitic activity against Plasmodium falciparum Dd2 | 31525705 |
| Plasmodium falciparum | IC50 | = | 17.12 | nM | 7.77 | Antiparasitic activity against Plasmodium falciparum D10 | 31525705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31525705 | 10.1016/j.ejmech.2019.05.043 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine