Compound Detail
CHEMBL3814557
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CC1CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3c(nc4ccc([N+](=O)[O-])cc24)CC(C)CC3)C1
Basic Information
| ChEMBL ID | CHEMBL3814557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTGCRNKZFJJRHE-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
7.93
ALogP
8
HBA
2
HBD
136.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.21 | 6.19 | 620.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| J774.1 CHEMBL4296442 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 20.0 | nM | 7.7 | Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... | 27316542 |
| Trypanosoma brucei brucei | IC50 | = | 620.0 | nM | 6.21 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| Trypanosoma brucei brucei | IC50 | = | 680.0 | nM | 6.17 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| Unchecked | IC50 | = | 5200.0 | nM | 5.28 | Reversible inhibition of recombinant Plasmodium falciparum falcipain 2 assessed ... | 27316542 |
| Rhodesain | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 28698054 |
| ADMET | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... | 27316542 |
| J774.1 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27316542 | 10.1016/j.bmc.2016.06.003 | Unchecked | 3 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Rhodesain | 3 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 2 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Plasmodium falciparum | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | ADMET | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 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