Compound Detail
CHEMBL584437
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Basic Information
| ChEMBL ID | CHEMBL584437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOZVKDXPBWBUKY-LQIBPGRFSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.00
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.87
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Tissue factor CHEMBL4081 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.95 | 4.95 | 11310.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.95 | 4.95 | 11220.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.85 | 4.85 | 14030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.5 | nM | 8.19 | Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... | 21417461 |
| Tissue factor | IC50 | = | 13.37 | nM | 7.87 | Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a ... | - |
| PC-3 | IC50 | = | 11220.0 | nM | 4.95 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| HT-29 | IC50 | = | 11310.0 | nM | 4.95 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 14030.0 | nM | 4.85 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108820 | 10.1039/C6MD00649C | Candida albicans | 3 |
| 30108820 | 10.1039/C6MD00649C | Candida tropicalis | 3 |
| 30108820 | 10.1039/C6MD00649C | Pichia kudriavzevii | 3 |
| 21493068 | 10.1016/j.bmcl.2011.03.037 | Plasmodium falciparum | 2 |
| 20060305 | 10.1016/j.bmc.2009.12.045 | HCT-116 | 1 |
| 21417461 | 10.1021/jm101404k | Unchecked | 1 |
| 21493068 | 10.1016/j.bmcl.2011.03.037 | HeLa | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
| - | 10.1007/s00044-012-0330-5 | Tissue factor | 1 |
| 36608774 | 10.1016/j.bmcl.2023.129123 | Trypanosoma brucei | 1 |
| 36608774 | 10.1016/j.bmcl.2023.129123 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine