Compound Detail
CHEMBL2170091
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Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
Basic Information
| ChEMBL ID | CHEMBL2170091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRGWDDIDICLFTF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
0.33
ALogP
10
HBA
3
HBD
163.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | Ki | 5.63 | 5.63 | 2350.0 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | Ki | 5.32 | 5.32 | 4810.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | Ki | 5.27 | 5.27 | 5320.0 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | Ki | 5.25 | 5.25 | 5580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Ki | = | 2350.0 | nM | 5.63 | Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo... | 22897589 |
| PI3K p110 beta/p85 alpha | Ki | = | 4810.0 | nM | 5.32 | Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i... | 22897589 |
| PI3-kinase p110-alpha/p85-alpha | Ki | = | 5320.0 | nM | 5.27 | Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ... | 22897589 |
| PI3-kinase p110-delta/p85-alpha | Ki | = | 5580.0 | nM | 5.25 | Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ... | 22897589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22897589 | 10.1021/jm300846z | Unchecked | 2 |
| 22897589 | 10.1021/jm300846z | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 22897589 | 10.1021/jm300846z | Serine/threonine-protein kinase mTOR | 1 |
| 22897589 | 10.1021/jm300846z | Liver microsomes | 1 |
| 22897589 | 10.1021/jm300846z | PI3-kinase p110-delta/p85-alpha | 1 |
| 22897589 | 10.1021/jm300846z | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 22897589 | 10.1021/jm300846z | PI3K p110 beta/p85 alpha | 1 |
| 22897589 | 10.1021/jm300846z | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine