Compound Detail
CHEMBL4087043
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O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
Basic Information
| ChEMBL ID | CHEMBL4087043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBIQSKXQZPIHHJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
4.43
ALogP
10
HBA
3
HBD
151.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.26 | 7.26 | 54.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 2.79 | nM | 8.55 | Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate ... | 28571824 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 54.9 | nM | 7.26 | Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33... | 28571824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28571824 | 10.1016/j.bmcl.2017.05.044 | PI3-kinase p110-alpha/p85-alpha | 2 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | Serine/threonine-protein kinase mTOR | 2 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | No relevant target | 1 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | Liver | 1 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | Unchecked | 1 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | MDA-MB-231 | 1 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | MDA-MB-468 | 1 |
| 28571824 | 10.1016/j.bmcl.2017.05.044 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine