Compound Detail
CHEMBL3353043
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CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCc4ccc(CNc5c6c(nc7cc(Cl)ccc57)C[C@@H]5C=C(C)C[C@H]6C5)cc4)c3[C@@H](C1)C2
Basic Information
| ChEMBL ID | CHEMBL3353043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASENLOWIVRYAAI-XAZDILKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
671.7
MW (Da)
11.31
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 570.0 | nM | 6.24 | Trypanocidal activity against bloodstream forms of Trypanosoma brucei 221 assess... | 25454267 |
| L6 | IC50 | = | 16100.0 | nM | 4.79 | 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