Compound Detail
CHEMBL2019043
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Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL2019043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOGGPPFGBNNDCN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021677 |
| Active Moiety | CHEMBL2021677 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
6.89
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human erythrocytes AChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
| Beta-secretase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human recombinant BChE using panvera peptide as substrate preincub... | 22243648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243648 | 10.1021/jm201460y | Beta-secretase 1 | 3 |
| 22243648 | 10.1021/jm201460y | NON-PROTEIN TARGET | 2 |
| 22243648 | 10.1021/jm201460y | Cholinesterase | 2 |
| 22243648 | 10.1021/jm201460y | Acetylcholinesterase | 2 |
| 22243648 | 10.1021/jm201460y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine