Compound Detail
CHEMBL5182396
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C[C@H]1CC[C@@H](c2nc3c(F)cc(F)cc3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
Basic Information
| ChEMBL ID | CHEMBL5182396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFDIBVRUOCPNFT-GTNSWQLSSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
2.61
ALogP
10
HBA
2
HBD
152.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUD4 CHEMBL613711 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| SU-DHL-6 CHEMBL4296496 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUD4 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ... | 35831917 |
| SU-DHL-6 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ... | 35831917 |
| DOHH-2 | IC50 | = | 470.0 | nM | 6.33 | Antiproliferative activity against human DOHH-2 cells assessed as cell growth in... | 35831917 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta exp... | 35831917 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma exp... | 35831917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35831917 | 10.1021/acs.jmedchem.2c00568 | DOHH-2 | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | SU-DHL-6 | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | SUD4 | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 35831917 | 10.1021/acs.jmedchem.2c00568 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
Data from ChEMBL 36 via Core Engine