Compound Detail
CHEMBL25988
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Basic Information
| ChEMBL ID | CHEMBL25988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXBCCUBTQFNGFA-BJMVGYQFSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
180.2
MW (Da)
0.66
ALogP
3
HBA
2
HBD
63.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.8 | 4.8533 | 1600.0 | 3 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.8 | 4.8 | 15870.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 1600.0 | nM | 5.8 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 37062170 |
| Leishmania amazonensis | IC50 | = | 15870.0 | nM | 4.8 | Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... | 37062170 |
| Trypanosoma cruzi | IC50 | = | 17300.0 | nM | 4.76 | Antitrypanosomal activity against trypomastigote forms of Trypanosoma cruzi Y in... | 25147146 |
| ADMET | IC50 | = | 29000.0 | nM | 4.54 | Concentration of compound provoking 50% inhibition on growth of Leishmania donov... | 2470903 |
| Tyrosinase | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substr... | 21777998 |
| Trypanosoma cruzi | IC50 | = | 99760.0 | nM | 4.0 | Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... | 37062170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2470903 | 10.1021/jm00126a021 | ADMET | 10 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | ADMET | 4 |
| 20863702 | 10.1016/j.bmcl.2010.08.114 | B16 | 2 |
| 21391686 | 10.1021/jm101532u | DNA topoisomerase 2-alpha | 2 |
| 533878 | 10.1021/jm00197a007 | No relevant target | 2 |
| 25147146 | 10.1016/j.ejmech.2014.08.012 | Trypanosoma cruzi | 2 |
| 25147146 | 10.1016/j.ejmech.2014.08.012 | Cruzipain | 2 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | Trypanosoma cruzi | 2 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | Leishmania amazonensis | 2 |
| 21391686 | 10.1021/jm101532u | SK-BR-3 | 1 |
| 21777998 | 10.1016/j.ejmech.2011.07.003 | Tyrosinase | 1 |
| 21777998 | 10.1016/j.ejmech.2011.07.003 | No relevant target | 1 |
| 25147146 | 10.1016/j.ejmech.2014.08.012 | HepG2 | 1 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine