Compound Detail
CHEMBL508907
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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL508907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBSVHROTXUJUHS-ODLWIBRJSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.8
MW (Da)
7.75
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.25
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 5600.0 | nM | 5.25 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| CCRF-CEM | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 15270560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15270560 | 10.1021/np049938m | K562 | 2 |
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 15270560 | 10.1021/np049938m | PC-3 | 1 |
| 15270560 | 10.1021/np049938m | HT-29 | 1 |
| 15270560 | 10.1021/np049938m | CCRF-CEM | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Vero | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine