Compound Detail
CHEMBL496587
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Basic Information
| ChEMBL ID | CHEMBL496587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULWSONREDISANN-YVMONPNESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
284.1
MW (Da)
2.77
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Ki 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDGSH iron-sulfur domain-containing protein 1 | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant Pim2 by ATP depletion assay | 19072652 |
| CDGSH iron-sulfur domain-containing protein 1 | IC50 | = | 860.0 | nM | 6.07 | Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... | 27687671 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of human recombinant Pim1 by ATP depletion assay | 19072652 |
| PC-3 | IC50 | = | 58000.0 | nM | 4.24 | Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay | 19072652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19072652 | 10.1021/jm800937p | Serine/threonine-protein kinase pim-2 | 1 |
| 19072652 | 10.1021/jm800937p | PC-3 | 1 |
| 19072652 | 10.1021/jm800937p | Serine/threonine-protein kinase pim-1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine