Compound Detail
CHEMBL439053
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CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL439053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHDNTTOUNUERTJ-BGJCYSRJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
530.8
MW (Da)
5.75
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.6 | 4.6 | 25300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.42 | 4.42 | 38350.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.38 | 4.38 | 41380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 24300.0 | nM | 4.61 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 22995818 |
| MCF7 | IC50 | = | 25300.0 | nM | 4.6 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 22995818 |
| K562 | IC50 | = | 38350.0 | nM | 4.42 | Cytotoxicity against human K562 cells assessed as cell viability after 48 hrs by... | 17889544 |
| NON-PROTEIN TARGET | IC50 | = | 41380.0 | nM | 4.38 | Cytotoxicity against human multidrug resistant Lucena1 cells assessed as cell vi... | 17889544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22995818 | 10.1016/j.ejmech.2012.08.032 | NON-PROTEIN TARGET | 2 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | 8505C | 2 |
| 17889544 | 10.1016/j.bmc.2007.07.020 | K562 | 1 |
| 17889544 | 10.1016/j.bmc.2007.07.020 | NON-PROTEIN TARGET | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | A2780 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | A549 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | DLD-1 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | MCF7 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | NIH3T3 | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | ADMET | 1 |
| 22995818 | 10.1016/j.ejmech.2012.08.032 | 518A2 | 1 |
Data from ChEMBL 36 via Core Engine