Compound Detail
CHEMBL5201175
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Basic Information
| ChEMBL ID | CHEMBL5201175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYMURFCZKNEFRQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
2.51
ALogP
7
HBA
0
HBD
95.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9260.0 | ng.hr.mL-1 | Mus musculus |
| CL | 22.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 12955.98 | nM | Mus musculus |
| F | 92.0 | % | Mus musculus |
| T1/2 | 0.77 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| Tmax | 0.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 42.0 | nM | 7.38 | Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as paras... | 33151678 |
| Trypanosoma cruzi | IC50 | = | 100.0 | nM | 7.0 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 36111399 |
| Trypanosoma cruzi | IC50 | = | 100.0 | nM | 7.0 | Antitrypanosomal activity against Trypanosoma cruzi ATCC CCL92 assessed as reduc... | 33151678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36111399 | 10.1021/acs.jmedchem.2c00972 | ADMET | 9 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | ADMET | 6 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | Trypanosoma cruzi | 5 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | No relevant target | 4 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | No relevant target | 2 |
| 36111399 | 10.1021/acs.jmedchem.2c00972 | NIH3T3 | 1 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | Mycobacterium tuberculosis | 1 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | Trypanosoma brucei brucei | 1 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | Trypanosoma cruzi | 1 |
| 33151678 | 10.1021/acs.jmedchem.0c01372 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine