Compound Detail
CHEMBL3289731
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)On6nnc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3289731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEVYSBZDMALPKK-DIULBLBCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
6.73
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 5.01 | 5.01 | 9810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 9810.0 | nM | 5.01 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... | 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