Compound Detail
CHEMBL4590539
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CCN(CC)Cc1cc2cc(c1O)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL4590539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBJIWASMVFSOF-SZAHLOSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
7.70
ALogP
9
HBA
1
HBD
76.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl endopeptidase | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate... | 30701972 |
| Acetylcholinesterase | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of human AChE using acetylthiocholine iodide as substrate measured fo... | 30701972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Prolyl endopeptidase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Unchecked | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Cholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Acetylcholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Glycogen synthase kinase-3 beta | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine