Compound Detail
CHEMBL3813885
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CC1(C)CCc2c(nc3cc(Cl)ccc3c2NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC(C)(C)CC3)C1
Basic Information
| ChEMBL ID | CHEMBL3813885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCGYZXYLGVAQNY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
10.20
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.19 | 6.165 | 640.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| J774.1 CHEMBL4296442 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.58 | 4.58 | 26600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 30.0 | nM | 7.52 | Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... | 27316542 |
| Trypanosoma brucei brucei | IC50 | = | 640.0 | nM | 6.19 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| Trypanosoma brucei brucei | IC50 | = | 720.0 | nM | 6.14 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| ADMET | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... | 27316542 |
| J774.1 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
| Rhodesain | IC50 | = | 26600.0 | nM | 4.58 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28698054 | 10.1016/j.bmc.2017.06.051 | Rhodesain | 3 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Plasmodium falciparum | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | ADMET | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Unchecked | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanothione reductase | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine