Compound Detail
CHEMBL2029589
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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(CCCNc2ccnc3cc(Cl)ccc23)[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL2029589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCWRKUNMUSQVNW-AWGVHYQESA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
953.7
MW (Da)
4.97
ALogP
16
HBA
6
HBD
205.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 9.5 | mL.min-1.kg-1 | Mus musculus |
| F | 20.4 | % | Mus musculus |
| Fu | 0.0042 | - | Mus musculus |
| T1/2 | 17.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 22.0 | nM | 7.66 | Antimalarial activity against mefloquine-resistant Plasmodium falciparum TM91C23... | 22148880 |
| Plasmodium falciparum | IC50 | = | 22.0 | nM | 7.66 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 37357390 |
| HepG2 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human HepG2 cells after 24 hrs by MTS assay | 22148880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148880 | 10.1021/jm201615t | Plasmodium berghei | 6 |
| 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 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