Compound Detail
CHEMBL2178999
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Basic Information
| ChEMBL ID | CHEMBL2178999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXAKWBZJEZMAEB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2221215 |
| Active Moiety | CHEMBL2221215 |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.25
ALogP
5
HBA
2
HBD
81.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.58
Ki 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Trypanothione reductase CHEMBL1837 | Ki | 5.55 | 5.445 | 2800.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.18 | 5.145 | 6630.0 | 2 |
| L6 CHEMBL614793 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.7 | 4.7 | 19970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 260.0 | nM | 6.58 | Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod... | 23153330 |
| Trypanothione reductase | Ki | = | 2800.0 | nM | 5.55 | Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanoth... | 23153330 |
| Trypanothione reductase | Ki | = | 4600.0 | nM | 5.34 | Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanoth... | 23153330 |
| Leishmania donovani | IC50 | = | 6630.0 | nM | 5.18 | Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ... | 23153330 |
| Leishmania donovani | IC50 | = | 7720.0 | nM | 5.11 | Antitrypanosomal activity against promastigote form of Leishmania donovani MHOM/... | 23153330 |
| L6 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... | 23153330 |
| Trypanosoma cruzi | IC50 | = | 19970.0 | nM | 4.7 | Antitrypanosomal activity against intracellular amastigote form of Trypanosoma c... | 23153330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23153330 | 10.1021/jm301112z | Trypanothione reductase | 4 |
| 23153330 | 10.1021/jm301112z | Unchecked | 4 |
| 23153330 | 10.1021/jm301112z | Leishmania donovani | 2 |
| 23153330 | 10.1021/jm301112z | L6 | 1 |
| 23153330 | 10.1021/jm301112z | Trypanosoma cruzi | 1 |
| 23153330 | 10.1021/jm301112z | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine