Compound Detail
CHEMBL577764
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL577764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTIBTQAECPZEKI-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
2.80
ALogP
6
HBA
1
HBD
91.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.18
IC50 1 meas. best 7.16
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 4.18 | 4.18 | 66600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor... | 19908842 |
| Cruzipain | Ki | = | 180.0 | nM | 6.75 | Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Bu... | 19908842 |
| Protein RecA | EC50 | = | 66600.0 | nM | 4.18 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19908842 | 10.1021/jm901069a | Cruzipain | 2 |
| 19908842 | 10.1021/jm901069a | Unchecked | 2 |
| 19908842 | 10.1021/jm901069a | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine