Compound Detail
CHEMBL255168
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Basic Information
| ChEMBL ID | CHEMBL255168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWTSVUUPJIIXTO-KAVGSWPWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
4.11
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.7 | nM | 8.57 | Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... | 21417461 |
| 17-beta-hydroxysteroid dehydrogenase type 3 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of 17beta-HSD3 in human testis microsomes | 20346654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25442312 | 10.1016/j.bmcl.2014.09.074 | ADMET | 7 |
| 25442312 | 10.1016/j.bmcl.2014.09.074 | MDCK | 6 |
| 23800686 | 10.1016/j.bmcl.2013.05.080 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 20346654 | 10.1016/j.bmcl.2010.02.089 | 17-beta-hydroxysteroid dehydrogenase type 3 | 3 |
| 30108820 | 10.1039/C6MD00649C | Candida albicans | 3 |
| 30108820 | 10.1039/C6MD00649C | Candida tropicalis | 3 |
| 30108820 | 10.1039/C6MD00649C | Pichia kudriavzevii | 3 |
| 18234497 | 10.1016/j.bmcl.2007.12.068 | J774.A1 | 2 |
| 21493068 | 10.1016/j.bmcl.2011.03.037 | Plasmodium falciparum | 2 |
| 23800686 | 10.1016/j.bmcl.2013.05.080 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 21417461 | 10.1021/jm101404k | Unchecked | 1 |
| 21493068 | 10.1016/j.bmcl.2011.03.037 | HeLa | 1 |
| 23800686 | 10.1016/j.bmcl.2013.05.080 | NON-PROTEIN TARGET | 1 |
| 25442312 | 10.1016/j.bmcl.2014.09.074 | Caco-2 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine