Compound Detail
CHEMBL4854194
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CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4854194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRVQQAKZXWAHMX-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
5.02
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.25 | 7.25 | 56.3 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 3.23 | nM | 8.49 | Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... | 34332211 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 56.3 | nM | 7.25 | Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... | 34332211 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 326.0 | nM | 6.49 | Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... | 34332211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34332211 | 10.1016/j.bmc.2021.116312 | SU-DHL-5 | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | MOLT-4 | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | PI3-kinase p110-delta/p85-alpha | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine