Compound Detail
CHEMBL259052
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COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL259052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEHHYQFHXAWRHM-ZJFKBAMLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
7.06
ALogP
4
HBA
0
HBD
67.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.77 | 6.4333 | 170.0 | 3 |
| PANC-1 CHEMBL614139 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human 253JBV cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human KU7 cells | 18359628 |
| PANC-1 | IC50 | = | 530.0 | nM | 6.28 | Cytotoxicity against human Panc1 cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 970.0 | nM | 6.01 | Cytotoxicity against human Panc28 cells | 18359628 |
| RAW264.7 | IC50 | = | 17000.0 | nM | 4.77 | Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of nit... | 28754470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18359628 | 10.1016/j.bmcl.2008.03.031 | NON-PROTEIN TARGET | 3 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | PANC-1 | 1 |
| 28754470 | 10.1016/j.ejmech.2017.07.013 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine