Compound Detail
CHEMBL1928582
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL1928582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUCRCPGDAUKOEZ-KJMMORIQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.8
MW (Da)
5.73
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.41
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| NCI-H187 CHEMBL2366276 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5200.0 | nM | 5.28 | Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 by mi... | 21995505 |
| NCI-H187 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human NCI-H187 cells by resazurin microplate assay | 21995505 |
| Vero | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against african green monkey Vero cells by green fluorescent protei... | 21995505 |
| KB | IC50 | = | 56000.0 | nM | 4.25 | Cytotoxicity against human KB cells by resazurin microplate assay | 21995505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21995505 | 10.1021/np200429b | Plasmodium falciparum | 1 |
| 21995505 | 10.1021/np200429b | Vero | 1 |
| 21995505 | 10.1021/np200429b | KB | 1 |
| 21995505 | 10.1021/np200429b | NCI-H187 | 1 |
| 21995505 | 10.1021/np200429b | MCF7 | 1 |
| 21995505 | 10.1021/np200429b | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine