Compound Detail
CHEMBL4558087
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COc1ncc(-c2ccc3c(c2)N(C2CCCCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4558087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGHHDBQLZFNYBO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.76
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.39 | 6.39 | 406.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.06 | 6.06 | 873.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.61 | 4.61 | 24640.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.52 | 4.52 | 30110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 406.0 | nM | 6.39 | Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... | 31228810 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 873.0 | nM | 6.06 | Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... | 31228810 |
| HeLa | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31228810 |
| A549 | IC50 | = | 24640.0 | nM | 4.61 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31228810 |
| MCF7 | IC50 | = | 30110.0 | nM | 4.52 | Antiproliferative activity against human MCF7 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