Compound Detail
CHEMBL443226
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CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL443226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXDAVDALEGIYMU-XDGQHLFSSA-N |
1
Targets
6
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
646.9
MW (Da)
6.79
ALogP
8
HBA
1
HBD
95.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.89 | 7.3683 | 12.8 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.833 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 12.83 | nM | 7.89 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 14.72 | nM | 7.83 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 16.83 | nM | 7.77 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 104.14 | nM | 6.98 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 135.93 | nM | 6.87 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 135.85 | nM | 6.87 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 12 |
| 17887664 | 10.1021/jm070684m | LOX IMVI | 6 |
| 17887664 | 10.1021/jm070684m | 786-0 | 5 |
| 17887664 | 10.1021/jm070684m | M14 | 3 |
| 17887664 | 10.1021/jm070684m | CCRF-CEM | 3 |
| 17887664 | 10.1021/jm070684m | HOP-62 | 3 |
| 17887664 | 10.1021/jm070684m | COLO 205 | 3 |
| 17887664 | 10.1021/jm070684m | HCC 2998 | 3 |
| 17887664 | 10.1021/jm070684m | HCT-116 | 3 |
| 17887664 | 10.1021/jm070684m | ACHN | 3 |
| 17887664 | 10.1021/jm070684m | CAKI-1 | 3 |
| 17887664 | 10.1021/jm070684m | NCI | 2 |
| 17887664 | 10.1021/jm070684m | Mus musculus | 2 |
| 17887664 | 10.1021/jm070684m | U-251 | 2 |
| 17887664 | 10.1021/jm070684m | T47D | 2 |
| 17887664 | 10.1021/jm070684m | ADMET | 1 |
| 17887664 | 10.1021/jm070684m | HCT-15 | 1 |
| 17887664 | 10.1021/jm070684m | Liver microsomes | 1 |
| 17887664 | 10.1021/jm070684m | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine