Compound Detail
CHEMBL144626
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Basic Information
| ChEMBL ID | CHEMBL144626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIVAGKMXNMVMFC-PKNBQFBNSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
268.3
MW (Da)
3.60
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.19
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.19 | 5.505 | 650.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cyclooxygenase CHEMBL2095157 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 650.0 | nM | 6.19 | Inhibition of Leishmania donovani amastigotes in human monocyte-derived macropha... | 17112640 |
| Leishmania major | IC50 | = | 4000.0 | nM | 5.4 | Growth inhibition of Leishmania major promastigotes assessed as [3H]thymidine in... | 17112640 |
| Cyclooxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cyclooxygenase in rat RBL1 cells | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of 5-lipoxygenase in rat RBL1 cells | - |
| Leishmania donovani | IC50 | = | 15000.0 | nM | 4.82 | Tested in vitro for anti-leishmanial activity against Leishmania donovani | 9822551 |
| ADMET | IC50 | = | 48000.0 | nM | 4.32 | Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... | 9822551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20064725 | 10.1016/j.bmc.2009.11.066 | THP-1 | 2 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | HCT-116 | 1 |
| - | 10.1007/s00044-013-0745-7 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| - | 10.1007/s00044-013-0745-7 | Cyclooxygenase | 1 |
| - | 10.1007/s00044-012-0177-9 | Chitin synthase 3 | 1 |
| - | 10.1007/s00044-011-9549-9 | HT-29 | 1 |
| - | 10.1007/s00044-011-9549-9 | SGC-7901 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ADMET | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Radical scavenging activity | 1 |
| 9822551 | 10.1021/jm980410m | Leishmania donovani | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | NCI-H460 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Calu-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | PANC-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ACHN | 1 |
| 17112640 | 10.1016/j.ejmech.2006.09.019 | Leishmania donovani | 1 |
| 17112640 | 10.1016/j.ejmech.2006.09.019 | Leishmania major | 1 |
| 9822551 | 10.1021/jm980410m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine