Compound Detail
CHEMBL4443988
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Cl.Clc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4443988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDGKIDASPZLAPL-DCJTZURGSA-N |
| Parent Compound | CHEMBL4595421 |
| Active Moiety | CHEMBL4595421 |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
6.37
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.17 | 7.17 | 67.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.36 | 5.36 | 4380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.145 | 6140.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.15 | 5.15 | 7030.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method | 30771604 |
| Cholinesterase | IC50 | = | 67.8 | nM | 7.17 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... | 30771604 |
| Acetylcholinesterase | IC50 | = | 4380.0 | nM | 5.36 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 30771604 |
| Unchecked | IC50 | = | 6140.0 | nM | 5.21 | Inhibition of soya bean 15-LOX by colorimetric lipoxygenase inhibitor screening ... | 30771604 |
| Acetylcholinesterase | IC50 | = | 7030.0 | nM | 5.15 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 30771604 |
| Unchecked | IC50 | = | 8280.0 | nM | 5.08 | Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... | 30771604 |
| Prostaglandin G/H synthase 1 | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method | 30771604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Unchecked | 4 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | PC-12 | 4 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | HepG2 | 3 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Acetylcholinesterase | 2 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Cholinesterase | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Cholinesterases; ACHE & BCHE | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | No relevant target | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Prostaglandin G/H synthase 1 | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine