Compound Detail
CHEMBL1914930
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CC1(C)CC[C@]2(C(N)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1914930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRGYXSUXXOCSCI-LLICELPBSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
5.61
ALogP
3
HBA
3
HBD
83.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.53
Ki 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 4.74 | 4.74 | 18110.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.47 | 4.47 | 34150.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.38 | 4.38 | 41200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.32 | 4.32 | 47800.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 4.21 | 4.21 | 61300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.09 | 4.09 | 81100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 18110.0 | nM | 4.74 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 26383128 |
| A2780 | IC50 | = | 29700.0 | nM | 4.53 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 24161703 |
| Cholinesterase | IC50 | = | 34150.0 | nM | 4.47 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 26383128 |
| NON-PROTEIN TARGET | IC50 | = | 41200.0 | nM | 4.38 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 24161703 |
| HT-29 | IC50 | = | 43700.0 | nM | 4.36 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 24161703 |
| NIH3T3 | IC50 | = | 47800.0 | nM | 4.32 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 24161703 |
| 8505C | IC50 | = | 61300.0 | nM | 4.21 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 24161703 |
| MCF7 | IC50 | = | 81100.0 | nM | 4.09 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 24161703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22019227 | 10.1016/j.ejmech.2011.10.011 | B16-F10 | 4 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | HT-29 | 4 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 2 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A549 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | MCF7 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | 8505C | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NIH3T3 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NON-PROTEIN TARGET | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A2780 | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine