Compound Detail
CHEMBL252561
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C=CC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C
Basic Information
| ChEMBL ID | CHEMBL252561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLNWTSOEOWZEGI-SVSQYMGHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.7
MW (Da)
7.41
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 6.16 | 700.0 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against mouse leukemic cells | 17637068 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human lung cancer cells | 17637068 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human colon cancer cells | 17637068 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human leukemia cells | 17637068 |
| Trypanosoma brucei brucei | IC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against Trypanosoma brucei brucei bloodstream trypomas... | 17637068 |
| J774 | IC50 | = | 16400.0 | nM | 4.79 | Cytotoxicity against mouse J774 cells by alamar blue assay | 17637068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17637068 | 10.1021/np070038q | NON-PROTEIN TARGET | 4 |
| 17637068 | 10.1021/np070038q | Trypanosoma brucei brucei | 1 |
| 17637068 | 10.1021/np070038q | J774 | 1 |
| 17637068 | 10.1021/np070038q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine