Compound Detail
CHEMBL2042333
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C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2042333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYHMCEZDZZBPAQ-QGTGJCAVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.20
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L6 CHEMBL614793 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L6 | IC50 | = | 4200.0 | nM | 5.38 | Increase in 2-[3H]-deoxyglucose uptake in rat L6 cells after 16 hrs by scintilla... | 24813738 |
| NON-PROTEIN TARGET | IC50 | = | 37000.0 | nM | 4.43 | Antiinflammatory activity in mouse J774A1 cells assessed as inhibition of LPS-in... | 24909081 |
| RAW264.7 | IC50 | = | 42900.0 | nM | 4.37 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24909081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813738 | 10.1016/j.bmcl.2014.04.059 | L6 | 5 |
| 22462772 | 10.1021/np200910u | Unchecked | 2 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | Insulin receptor substrate 1 | 2 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | RAW264.7 | 2 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | Solute carrier family 2, facilitated glucose transporter member 4 | 1 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | Insulin receptor | 1 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 1 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | 3T3-L1 | 1 |
| 24813738 | 10.1016/j.bmcl.2014.04.059 | HepG2 | 1 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | NON-PROTEIN TARGET | 1 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine