Compound Detail
CHEMBL244870
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CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
Basic Information
| ChEMBL ID | CHEMBL244870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLMDHVYBEGPFKG-JQMXGAKRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
678.9
MW (Da)
3.29
ALogP
6
HBA
2
HBD
112.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.93 | 5.93 | 1173.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1173.0 | nM | 5.93 | Inhibitory concentration against acetylcholinesterase from rat cortex homogenate... | 15664805 |
| Acetylcholinesterase | IC50 | = | 1173.0 | nM | 5.93 | Inhibition of AChE in rat cortex at pH 5 | 17126020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664805 | 10.1016/j.bmcl.2004.11.060 | Acetylcholinesterase | 1 |
| 15664805 | 10.1016/j.bmcl.2004.11.060 | Butyrylcholinesterase | 1 |
| 15664805 | 10.1016/j.bmcl.2004.11.060 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Acetylcholinesterase | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Butyrylcholinesterase | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine