Compound Detail
CHEMBL3289714
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3289714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWMXGZWEISILIC-LXYXONKRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
5.73
ALogP
7
HBA
2
HBD
121.7
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Ki 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.73 | 4.73 | 18720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 3050.0 | nM | 5.52 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 24853320 |
| Acetylcholinesterase | Ki | = | 18720.0 | nM | 4.73 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 24853320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24853320 | 10.1016/j.bmc.2014.04.046 | Acetylcholinesterase | 2 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Cholinesterase | 2 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Unchecked | 2 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Papain | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Carbonic anhydrase 2 | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine