Compound Detail
CHEMBL81714
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Basic Information
| ChEMBL ID | CHEMBL81714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCUIQBHAIMNBMZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
1.98
ALogP
6
HBA
5
HBD
140.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL4750 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PIM1 | 20363627 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of mouse DYRK1A expressed in Escherichia coli after 20 mins | 20363627 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibition of recombinant integrase activity in a standard 3'-processin... | 15109635 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 2 | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of DYRK2 | 20363627 |
| Human immunodeficiency virus 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of particle production in de novo infection assay of HIV infected CEM... | 15109635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109635 | 10.1016/j.bmcl.2004.03.005 | Human immunodeficiency virus type 1 integrase | 1 |
| 15109635 | 10.1016/j.bmcl.2004.03.005 | Human immunodeficiency virus 1 | 1 |
| 15109635 | 10.1016/j.bmcl.2004.03.005 | CCRF-CEM | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Serine/threonine-protein kinase pim-1 | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Glycogen synthase kinase-3 | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | CDK1/Cyclin A | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Casein kinase I isoform alpha | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 | 1 |
| 20363627 | 10.1016/j.bmcl.2010.03.061 | Dual specificity protein kinase CLK1 | 1 |
Data from ChEMBL 36 via Core Engine