Compound Detail
CHEMBL4455115
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O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4455115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGGWXTAVSRVFPI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.0
MW (Da)
5.40
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 7.1 | 7.025 | 79.0 | 2 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.54 | 6.54 | 290.5 | 1 |
| HeLa CHEMBL399 | IC50 | 4.84 | 4.84 | 14320.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.42 | 4.42 | 37880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 79.0 | nM | 7.1 | Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... | 31228810 |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 112.0 | nM | 6.95 | Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... | 31228810 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 290.5 | nM | 6.54 | Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... | 31228810 |
| HeLa | IC50 | = | 14320.0 | nM | 4.84 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31228810 |
| A549 | IC50 | = | 37880.0 | nM | 4.42 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31228810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31228810 | 10.1016/j.ejmech.2019.06.021 | PI3-kinase p110-delta/p85-alpha | 2 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | Serine/threonine-protein kinase mTOR | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A549 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HeLa | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HCT-116 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HepG2 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A-375 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine