Compound Detail
CHEMBL2029587
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL2029587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSEYQRFTOSJTNF-YFFKGRPLSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
919.2
MW (Da)
4.32
ALogP
16
HBA
6
HBD
205.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| F | 1.7 | % | Mus musculus |
| Fu | 0.0039 | - | Mus musculus |
| T1/2 | 14.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 25.0 | nM | 7.6 | Antimalarial activity against mefloquine-resistant Plasmodium falciparum TM91C23... | 22148880 |
| Plasmodium falciparum | IC50 | = | 25.0 | nM | 7.6 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 37357390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148880 | 10.1021/jm201615t | Mus musculus | 5 |
| 22148880 | 10.1021/jm201615t | Liver microsomes | 2 |
| 22148880 | 10.1021/jm201615t | Plasma | 2 |
| 22148880 | 10.1021/jm201615t | Plasmodium berghei | 2 |
| 22148880 | 10.1021/jm201615t | Plasmodium falciparum | 1 |
| 22148880 | 10.1021/jm201615t | HepG2 | 1 |
| 22148880 | 10.1021/jm201615t | Liver | 1 |
| 37357390 | 10.1021/acs.jmedchem.3c00206 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine