Compound Detail
CHEMBL4787579
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
COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
Basic Information
| ChEMBL ID | CHEMBL4787579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMJSUNRZFVJJHT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
594.2
MW (Da)
7.52
ALogP
6
HBA
3
HBD
92.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.21 | hr | Homo sapiens |
| T1/2 | 0.8417 | hr | Mus musculus |
| T1/2 | 0.7067 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.69 | nM | 8.43 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 32706255 |
| Cholinesterase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrat... | 32706255 |
| No relevant target | IC50 | = | 19100.0 | nM | 4.72 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 32706255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32706255 | 10.1021/acs.jmedchem.0c00528 | ADMET | 40 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Mus musculus | 11 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Cholinesterase | 2 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Acetylcholinesterase | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | No relevant target | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Beta-secretase 1 | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Amyloid-beta precursor protein | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Microtubule-associated protein tau | 1 |
Data from ChEMBL 36 via Core Engine