Compound Detail
CHEMBL502715
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL502715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEQCLUFJRGKLOA-AZJHMOOBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
781.0
MW (Da)
2.88
ALogP
12
HBA
8
HBD
215.8
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 4000.0 | nM | 5.4 | Antitrypanosomal activity against Trypanosoma brucei S427 by microdilution metho... | 15497942 |
| A-375 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human A375 cells after 72 hrs by sulforhodamine B assay | 23639650 |
| Trypanosoma cruzi | IC50 | = | 10000.0 | nM | 5.0 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 by microdilutio... | 15497942 |
| HL-60 | IC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 23639650 |
| A549 | IC50 | = | 17900.0 | nM | 4.75 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 23639650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15497942 | 10.1021/np040059+ | Trypanosoma cruzi | 1 |
| 15497942 | 10.1021/np040059+ | Trypanosoma brucei | 1 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | A-375 | 1 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | A549 | 1 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine