Compound Detail
CHEMBL3353039
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
Basic Information
| ChEMBL ID | CHEMBL3353039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGHFTRPRTMZIAB-VIJSPRBVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
651.7
MW (Da)
11.17
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 192.0 | nM | 6.72 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 25454267 |
| Trypanosoma brucei | IC50 | = | 890.0 | nM | 6.05 | Trypanocidal activity against bloodstream forms of Trypanosoma brucei 221 assess... | 25454267 |
| L6 | IC50 | = | 1610.0 | nM | 5.79 | Cytotoxicity against rat L6 cells after 6 days by resazurin assay | 25454267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454267 | 10.1016/j.bmcl.2014.10.025 | Trypanosoma brucei | 2 |
| 25454267 | 10.1016/j.bmcl.2014.10.025 | L6 | 1 |
| 25454267 | 10.1016/j.bmcl.2014.10.025 | Unchecked | 1 |
| 25454267 | 10.1016/j.bmcl.2014.10.025 | Acetylcholinesterase | 1 |
| 25454267 | 10.1016/j.bmcl.2014.10.025 | ADMET | 1 |
| 25454267 | 10.1016/j.bmcl.2014.10.025 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine