Compound Detail
CHEMBL2158011
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CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL2158011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTNXNLFOABWGKC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.73
ALogP
7
HBA
3
HBD
129.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SMG1 CHEMBL1795195 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase SMG1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged ... | 23021994 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 25.0 | nM | 7.6 | Inhibition of mTOR | 23021994 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 59.0 | nM | 7.23 | Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins ... | 23021994 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 78.0 | nM | 7.11 | Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins ... | 23021994 |
| Cyclin-dependent kinase 2 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of CDK2 | 23021994 |
| Cyclin-dependent kinase 1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of CDK1 | 23021994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Unchecked | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Cyclin-dependent kinase 1 | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Cyclin-dependent kinase 2 | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Serine/threonine-protein kinase mTOR | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Serine/threonine-protein kinase SMG1 | 1 |
Data from ChEMBL 36 via Core Engine