Compound Detail
CHEMBL3600556
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CC1=CC2Cc3nc4ccccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2
Basic Information
| ChEMBL ID | CHEMBL3600556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBJAAJDBUSKJEX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
649.4
MW (Da)
11.74
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.44 | 8.44 | 3.7 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.66 | nM | 8.44 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 25678015 |
| Trypanosoma brucei | IC50 | = | 550.0 | nM | 6.26 | Trypanocidal activity against bloodstream form of Trypanosoma brucei 221 assesse... | 25678015 |
| L6 | IC50 | = | 2740.0 | nM | 5.56 | Cytotoxicity against rat L6 cells assessed as inhibition of cell growth after 6 ... | 25678015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25678015 | 10.1016/j.bmc.2015.01.031 | Trypanosoma brucei | 2 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | Unchecked | 2 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | Plasmodium falciparum | 1 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | L6 | 1 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | Acetylcholinesterase | 1 |
| 25678015 | 10.1016/j.bmc.2015.01.031 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine