Compound Detail
CHEMBL2207909
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
Cc1cc(Br)c(Nc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(Br)cc(C)cc4Br)n3)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL2207909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPHIDTJWFZXDFM-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
990.4
MW (Da)
10.36
ALogP
14
HBA
6
HBD
197.1
PSA (Ų)
0.06
QED
4
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
EC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.48 | 5.48 | 3340.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.69 | 4.69 | 20290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 7.0 | nM | 8.15 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... | 29197735 |
| Trypanosoma brucei brucei | IC50 | = | 30.0 | nM | 7.52 | Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 29197735 |
| Human immunodeficiency virus 1 | EC50 | = | 590.0 | nM | 6.23 | Antiviral activity against HIV1 infected in human TZM-b1 cells | 23084903 |
| Plasmodium falciparum | IC50 | = | 3340.0 | nM | 5.48 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 29197735 |
| Leishmania infantum | IC50 | = | 20290.0 | nM | 4.69 | Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... | 29197735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Unchecked | 17 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma brucei brucei | 6 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | ADMET | 4 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | No relevant target | 2 |
| 23084903 | 10.1016/j.bmcl.2012.09.066 | Unchecked | 1 |
| 23084903 | 10.1016/j.bmcl.2012.09.066 | ADMET | 1 |
| 23084903 | 10.1016/j.bmcl.2012.09.066 | Human immunodeficiency virus 1 | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma brucei rhodesiense | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma cruzi | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Leishmania infantum | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine