Compound Detail
CHEMBL2111043
ISOMETAMIDIUM 🧪 Phase II
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🧪 Phase II
CC[n+]1c(-c2ccccc2)c2cc(N/N=N/c3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21
Basic Information
| ChEMBL ID | CHEMBL2111043 |
| Name | ISOMETAMIDIUM |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UGKOYGZYLRKTJH-UHFFFAOYSA-O |
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
2
Known Names
Molecular Properties
460.6
MW (Da)
5.94
ALogP
4
HBA
4
HBD
116.5
PSA (Ų)
0.05
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
EC50 8 meas. best 6.25
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.25 | 5.9929 | 560.0 | 7 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma brucei | 7 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei | 3 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Unchecked | 3 |
| - | 10.1007/s00044-011-9594-4 | Telomerase reverse transcriptase | 1 |
| 23974014 | 10.1016/j.ejmech.2013.07.022 | Telomerase reverse transcriptase | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma congolense | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine