Compound Detail
CHEMBL4755417
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C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL4755417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDUITLHLLULTOV-JTQLQIEISA-N |
4
Targets
4
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
3.38
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OCI-Ly10 CHEMBL4483285 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| SU-DHL-6 CHEMBL4296496 | IC50 | 7.92 | 7.92 | 11.9 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5416.92 | ng.hr.mL-1 | Mus musculus |
| AUC | 902.82 | ng.hr.mL-1 | Mus musculus |
| CL | 18.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4700.0 | nM | Mus musculus |
| Cmax | 1100.0 | nM | Mus musculus |
| F | 60.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OCI-Ly10 | IC50 | = | 7.02 | nM | 8.15 | Anticancer activity against human OCILY10 assessed as inhibition of ATP level me... | 33297683 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 9.42 | nM | 8.03 | Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... | 33297683 |
| SU-DHL-6 | IC50 | = | 11.9 | nM | 7.92 | Anticancer activity against human SUDHL-6 assessed as inhibition of ATP level me... | 33297683 |
| TMD8 | IC50 | = | 15.91 | nM | 7.8 | Anticancer activity against human TMD8 assessed as inhibition of ATP level measu... | 33297683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33297683 | 10.1021/acs.jmedchem.0c01264 | ADMET | 13 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | No relevant target | 2 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | SU-DHL-6 | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | OCI-Ly10 | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | TMD8 | 1 |
Data from ChEMBL 36 via Core Engine