Compound Detail
CHEMBL3781995
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CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3Cl)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 | CHEMBL3781995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHACKXYFRVCZBN-PJVGDJALSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
9.17
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Ki 1 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.69 | 5.69 | 2030.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.33 | 5.33 | 4630.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 2030.0 | nM | 5.69 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
| Acetylcholinesterase | IC50 | = | 4630.0 | nM | 5.33 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
| ADMET | IC50 | = | 17300.0 | nM | 4.76 | Cytotoxic activity against mouse NIH/3T3 cells by SRB assay | 26383128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 4 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 2 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Carbonic anhydrase 2 | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Unchecked | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Papain | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine