Compound Detail
CHEMBL3785603
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Basic Information
| ChEMBL ID | CHEMBL3785603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRJHQLDKKIGRGR-OQKWZONESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
6.11
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.78 | 4.6467 | 16640.0 | 3 |
| Cruzipain CHEMBL3563 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 16640.0 | nM | 4.78 | Antiparasitic activity against Trypanosoma cruzi Y strain trypomastigotes assess... | 27295485 |
| Cruzipain | IC50 | = | 19200.0 | nM | 4.72 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... | 27295485 |
| Trypanosoma cruzi | IC50 | = | 26300.0 | nM | 4.58 | Antitrypanosomal activity against intracellular amastigotes stage of recombinant... | 26964673 |
| Trypanosoma cruzi | IC50 | = | 26302.68 | nM | 4.58 | Antitrypanosomal activity against intracellular amastigotes stage of recombinant... | 26964673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26964673 | 10.1016/j.bmc.2016.02.027 | Trypanosoma cruzi | 2 |
| 27295485 | 10.1016/j.ejmech.2016.05.050 | Cruzipain | 2 |
| 26964673 | 10.1016/j.bmc.2016.02.027 | ADMET | 1 |
| 26964673 | 10.1016/j.bmc.2016.02.027 | HepG2 | 1 |
| 27295485 | 10.1016/j.ejmech.2016.05.050 | Trypanosoma cruzi | 1 |
| 27295485 | 10.1016/j.ejmech.2016.05.050 | Splenocyte | 1 |
| 27295485 | 10.1016/j.ejmech.2016.05.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine