Compound Detail
CHEMBL4104205
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COC(=O)[C@]12CC[C@@H]([C@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4104205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPAOPCJIWHFMFP-VTQIQSHQSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
515.8
MW (Da)
6.52
ALogP
5
HBA
1
HBD
78.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.7
Ki 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.64 | 6.025 | 230.0 | 2 |
| HT-29 CHEMBL384 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 230.0 | nM | 6.64 | Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as s... | 27936444 |
| HT-29 | EC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
| Cholinesterase | Ki | = | 3890.0 | nM | 5.41 | Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as... | 27936444 |
| NIH3T3 | EC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29197730 |
| MCF7 | EC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29197730 |
| A2780 | EC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29197730 |
| 518A2 | EC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 29197730 |
| A549 | EC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 29197730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Acetylcholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Cholinesterase | 2 |
| 27936444 | 10.1016/j.ejmech.2016.11.056 | Unchecked | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A2780 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | 518A2 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | HT-29 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | MCF7 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A549 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine