Compound Detail
CHEMBL4068426
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Basic Information
| ChEMBL ID | CHEMBL4068426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCDWKOPCDXYXLL-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
0.19
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | Ki | 6.91 | 6.91 | 123.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 367.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.38 | 6.38 | 415.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.13 | 6.13 | 742.0 | 1 |
| A2058 CHEMBL613503 | IC50 | 5.42 | 5.42 | 3819.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 110.0 | nM | 6.96 | Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed... | 28829592 |
| PI3-kinase p110-alpha/p85-alpha | Ki | = | 123.0 | nM | 6.91 | Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in ... | 28829592 |
| Unchecked | IC50 | = | 367.0 | nM | 6.43 | Inhibition of PI3K in human A2058 cells assessed as reduction in phosphorylation... | 28829592 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 415.0 | nM | 6.38 | Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation... | 28829592 |
| SK-OV-3 | IC50 | = | 742.0 | nM | 6.13 | Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... | 28829592 |
| A2058 | IC50 | = | 3819.0 | nM | 5.42 | Antiproliferative activity against human A2058 cells after 48 hrs by sulforhodam... | 28829592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28829592 | 10.1021/acs.jmedchem.7b00930 | Unchecked | 2 |
| 28829592 | 10.1021/acs.jmedchem.7b00930 | Serine/threonine-protein kinase mTOR | 2 |
| 28829592 | 10.1021/acs.jmedchem.7b00930 | SK-OV-3 | 1 |
| 28829592 | 10.1021/acs.jmedchem.7b00930 | A2058 | 1 |
| 28829592 | 10.1021/acs.jmedchem.7b00930 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine