Compound Detail
CHEMBL4068220
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Basic Information
| ChEMBL ID | CHEMBL4068220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWAPFXOEOXOOSM-OKILXGFUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
2.79
ALogP
9
HBA
1
HBD
89.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... | 28409639 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 165.0 | nM | 6.78 | Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha... | 28409639 |
| LNCaP | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against PTEN deficient human LNCAP cells after 72 hrs... | 28409639 |
| SK-OV-3 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human SKOV3 cells harboring PIK3CA mutant aft... | 28409639 |
| PC-3 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against PTEN deficient human PC3 cells after 72 hrs b... | 28409639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28409639 | 10.1021/acs.jmedchem.7b00357 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 28409639 | 10.1021/acs.jmedchem.7b00357 | Serine/threonine-protein kinase mTOR | 1 |
| 28409639 | 10.1021/acs.jmedchem.7b00357 | PC-3 | 1 |
| 28409639 | 10.1021/acs.jmedchem.7b00357 | LNCaP | 1 |
| 28409639 | 10.1021/acs.jmedchem.7b00357 | U-87 MG | 1 |
| 28409639 | 10.1021/acs.jmedchem.7b00357 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine