Compound Detail
CHEMBL3645821
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CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
Basic Information
| ChEMBL ID | CHEMBL3645821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKVNBLMTQLDRSE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
2.55
ALogP
8
HBA
1
HBD
122.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.25 | 7.25 | 55.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.54 | nM | 9.27 | mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologic... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 55.7 | nM | 7.25 | Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indi... | - |
Data from ChEMBL 36 via Core Engine