Compound Detail
CHEMBL3632994
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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
Basic Information
| ChEMBL ID | CHEMBL3632994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MATYDNFWBAVIBC-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
592.2
MW (Da)
8.05
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
EC50 1 meas. best 4.36
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.3 | 7.3 | 49.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.27 | 6.77 | 54.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.1 | 7.1 | 80.0 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 4.36 | 4.36 | 44090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 49.5 | nM | 7.3 | Competitive inhibition of human recombinant AChE using acetylthiocholine as subs... | 26503905 |
| Cholinesterase | IC50 | = | 54.0 | nM | 7.27 | Inhibition of BuChE (unknown origin) | 27876467 |
| Acetylcholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... | 26503905 |
| Acetylcholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Ache (unknown origin) | 27876467 |
| Cholinesterase | IC50 | = | 540.0 | nM | 6.27 | Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... | 26503905 |
| No relevant target | EC50 | = | 44090.0 | nM | 4.36 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 26503905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Liver microsome | 8 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Acetylcholinesterase | 3 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | No relevant target | 2 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterase | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterases; ACHE & BCHE | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | HepG2 | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Rattus norvegicus | 1 |
| 27876467 | 10.1016/j.ejmech.2016.10.060 | Acetylcholinesterase | 1 |
| 27876467 | 10.1016/j.ejmech.2016.10.060 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine