Compound Detail
CHEMBL3400291
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Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
Basic Information
| ChEMBL ID | CHEMBL3400291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYJAPJCTKKWSCJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
1000.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.33 | 6.33 | 473.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 172.0 | nM | 6.76 | Inhibition of PI3K (unknown origin) by TR-FRET assay | 25766633 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 172.0 | nM | 6.76 | Inhibition of PI3Kalpha (unknown origin) | 34894440 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 473.0 | nM | 6.33 | Inhibition of MEK1 (unknown origin) | 25766633 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 473.0 | nM | 6.33 | Inhibition of MEK1 (unknown origin) | 34894440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25766633 | 10.1016/j.bmc.2015.02.053 | Unchecked | 8 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | Dual specificity mitogen-activated protein kinase kinase 1 | 7 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | Mitogen-activated protein kinase; ERK1/ERK2 | 2 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | Aurora kinase B | 1 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | Protein kinase C alpha type | 1 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | Epidermal growth factor receptor | 1 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | NON-PROTEIN TARGET | 1 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | A549 | 1 |
| 25766633 | 10.1016/j.bmc.2015.02.053 | ADMET | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | A549 | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine