Compound Detail
CHEMBL245160
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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(N)=O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL245160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUJPYDUEMWIGOR-BSRITLQKSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
6.60
ALogP
7
HBA
1
HBD
106.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.87 | 7.7167 | 13.6 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 13.62 | nM | 7.87 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 15.74 | nM | 7.8 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
| Plasmodium falciparum | IC50 | = | 18.76 | nM | 7.73 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 19.43 | nM | 7.71 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 22.89 | nM | 7.64 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 27.96 | nM | 7.55 | 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 | HL-60 | 3 |
| 17887664 | 10.1021/jm070684m | NCI-H23 | 3 |
| 17887664 | 10.1021/jm070684m | SF-295 | 3 |
| 17887664 | 10.1021/jm070684m | A498 | 3 |
| 17887664 | 10.1021/jm070684m | MDA-MB-435 | 3 |
| 17887664 | 10.1021/jm070684m | DU-145 | 3 |
| 17887664 | 10.1021/jm070684m | SN12C | 3 |
| 17887664 | 10.1021/jm070684m | MDA-MB-231 | 3 |
| 17887664 | 10.1021/jm070684m | SF-539 | 2 |
| 17887664 | 10.1021/jm070684m | LOX IMVI | 2 |
| 17887664 | 10.1021/jm070684m | NCI | 1 |
Data from ChEMBL 36 via Core Engine