Compound Detail
CHEMBL5590046
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL5590046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZEDLBYZLHTYNU-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
5.94
ALogP
5
HBA
3
HBD
79.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.63 | 7.63 | 23.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 436.0 | nM | Homo sapiens |
| KA | 631.0 | nM | Homo sapiens |
| KA | 2230.0 | nM | Homo sapiens |
| KA | 5100.0 | nM | Homo sapiens |
| KA | 637.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2.8 | nM | 8.55 | Inhibition of equine serum BuChE by microplate reader based analysis | 39283654 |
| Acetylcholinesterase | IC50 | = | 23.3 | nM | 7.63 | Inhibition of electric eel AChE by microplate reader based analysis | 39283654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 1 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 2 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 4 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Carbonic anhydrase 7 | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Acetylcholinesterase | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Cholinesterase | 1 |
| 39283654 | 10.1021/acs.jmedchem.4c01866 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine