Compound Detail
CHEMBL3910120
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CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=N)N)c3[C@H](C1)C2
Basic Information
| ChEMBL ID | CHEMBL3910120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJVLYWNUWBASDB-VQTJNVASSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.1
MW (Da)
6.51
ALogP
3
HBA
4
HBD
86.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10.6 | nM | 7.97 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 27591008 |
| NON-PROTEIN TARGET | IC50 | = | 330.0 | nM | 6.48 | Antitrypanosomal activity against Trypanosoma brucei 221 bloodstream forms asses... | 27591008 |
| Rattus norvegicus | IC50 | = | 10900.0 | nM | 4.96 | Cytotoxicity against rat L6 cells after 6 days by resazurin based fluorescence a... | 27591008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27591008 | 10.1016/j.bmc.2016.08.036 | NON-PROTEIN TARGET | 2 |
| 27591008 | 10.1016/j.bmc.2016.08.036 | Rattus norvegicus | 1 |
| 27591008 | 10.1016/j.bmc.2016.08.036 | Acetylcholinesterase | 1 |
| 27591008 | 10.1016/j.bmc.2016.08.036 | ADMET | 1 |
| 27591008 | 10.1016/j.bmc.2016.08.036 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine