Compound Detail
CHEMBL4216180
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Basic Information
| ChEMBL ID | CHEMBL4216180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRAVXIQFJGVSTR-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
2.88
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.9
IC50 1 meas. best 4.92
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arginase CHEMBL3108635 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Arginase CHEMBL3108635 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | EC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arginase | Ki | = | 5100.0 | nM | 5.29 | Competitive inhibition of recombinant Leishmania amazonensis arginase expressed ... | 31311700 |
| Arginase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherich... | 31311700 |
| Leishmania amazonensis | EC50 | = | 12700.0 | nM | 4.9 | Antileishmanial activity against Leishmania amazonensis MHOM/BR/1973/M2269 proma... | 31311700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31311700 | 10.1016/j.bmc.2019.07.022 | Arginase | 4 |
| 31311700 | 10.1016/j.bmc.2019.07.022 | Leishmania amazonensis | 2 |
| 29407978 | 10.1016/j.ejmech.2018.01.071 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine