Compound Detail
CHEMBL397724
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CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCC(C)CC1)OO5
Basic Information
| ChEMBL ID | CHEMBL397724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVFILGIKWPFTSI-KCYDCYFZSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
617.9
MW (Da)
7.64
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.01 | 7.7317 | 9.8 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 9.81 | nM | 8.01 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 10.1 | nM | 8.0 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 12.35 | nM | 7.91 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 29.29 | nM | 7.53 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 33.83 | nM | 7.47 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 34.12 | nM | 7.47 | 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 | HOP-92 | 3 |
| 17887664 | 10.1021/jm070684m | LOX IMVI | 3 |
| 17887664 | 10.1021/jm070684m | CAKI-1 | 3 |
| 17887664 | 10.1021/jm070684m | DU-145 | 3 |
| 17887664 | 10.1021/jm070684m | UO-31 | 2 |
| 17887664 | 10.1021/jm070684m | NCI | 1 |
Data from ChEMBL 36 via Core Engine