Compound Detail
CHEMBL4088978
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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4088978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTQBZEJHGNVAIE-MTXHUXBZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.27
ALogP
5
HBA
0
HBD
76.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.89 | 4.795 | 12900.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 12900.0 | nM | 4.89 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7... | 28419927 |
| MDA-MB-231 | IC50 | = | 18000.0 | nM | 4.75 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as... | 28419927 |
| Plasmodium falciparum | IC50 | = | 20000.0 | nM | 4.7 | Anti-plasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2... | 28419927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28419927 | 10.1016/j.ejmech.2017.04.016 | Plasmodium falciparum | 2 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | SiHa | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | PANC-1 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | MDA-MB-231 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine