Compound Detail
CHEMBL1940247
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CC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL1940247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJLIHNHRYRDQHO-WIYYLYMNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.53
ALogP
8
HBA
1
HBD
102.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 | Ki | = | 0.9 | nM | 9.05 | Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PK... | 22040023 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 650.0 | nM | 6.19 | Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay | 22040023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22040023 | 10.1021/jm201019k | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 22040023 | 10.1021/jm201019k | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 22040023 | 10.1021/jm201019k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine