Compound Detail
CHEMBL230128
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CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL230128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKOPWPOFWMYZJZ-PRIAQAIDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.20
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 10.27 | 10.27 | 0.1 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.67 | 4.345 | 21470.0 | 2 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 0.054 | nM | 10.27 | Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cell... | 28109788 |
| SK-OV-3 | IC50 | = | 21470.0 | nM | 4.67 | Reversal of platinum resistance in cisplatin-resistant human SK-OV-3 cells asses... | 35500202 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of SIRT5 (unknown origin) | 35436671 |
| SK-OV-3 | IC50 | = | 96450.0 | nM | 4.02 | Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... | 35500202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17270438 | 10.1016/j.bmcl.2006.12.091 | Mus musculus | 6 |
| 17270438 | 10.1016/j.bmcl.2006.12.091 | Splenocyte | 3 |
| 35500202 | 10.1021/acs.jnatprod.1c01166 | SK-OV-3 | 3 |
| 28254701 | 10.1016/j.ejmech.2017.02.028 | Hepatitis C virus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 35436671 | 10.1016/j.ejmech.2022.114363 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 35500202 | 10.1021/acs.jnatprod.1c01166 | Sentrin-specific protease 1 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | L929 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | HT-29 | 1 |
| 33201699 | 10.1021/acs.jmedchem.0c01348 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 28729056 | 10.1016/j.bmcl.2017.07.028 | L02 | 1 |
| 28109788 | 10.1016/j.bmcl.2016.12.066 | Tissue factor | 1 |
| - | 10.1039/C6MD00292G | Unchecked | 1 |
| - | 10.1039/C6MD00292G | MDCK | 1 |
| 27565552 | 10.1016/j.ejmech.2016.08.020 | Unchecked | 1 |
| 27565552 | 10.1016/j.ejmech.2016.08.020 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine