Compound Detail
CHEMBL78036
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O=C(NCCCNCCCCNCCCNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)c1cnc2cc(C(F)(F)F)ccc2c1O
Basic Information
| ChEMBL ID | CHEMBL78036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KROMWPUSKUAGBQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
680.6
MW (Da)
5.13
ALogP
8
HBA
6
HBD
148.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanothione reductase CHEMBL5131 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.12 | 6.12 | 750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanothione reductase | Ki | = | 750.0 | nM | 6.12 | The compound was evaluated for inhibition of trypanothione reductase enzyme | 11055357 |
| Unchecked | Ki | = | 750.0 | nM | 6.12 | Inhibition of TryR (unknown origin) assessed as inhibition constant | 28886510 |
| Unchecked | Ki | = | 750.0 | nM | 6.12 | Inhibition of TryR (unknown origin) assessed as inhibition constant by FRET assa... | 28886510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Unchecked | 2 |
| 11055357 | 10.1016/s0960-894x(00)00471-6 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine