Compound Detail
CHEMBL4749521
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C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4749521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNJGQDNKZPBXSZ-INIZCTEOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.77
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TMD8 CHEMBL4296503 | IC50 | 10.92 | 10.92 | 0.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| SU-DHL-6 CHEMBL4296496 | IC50 | 6.8 | 6.8 | 160.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.72 | 5.72 | 1918.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TMD8 | IC50 | = | 0.012 | nM | 10.92 | Anticancer activity against human TMD8 assessed as inhibition of ATP level measu... | 33297683 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... | 33297683 |
| SU-DHL-6 | IC50 | = | 160.1 | nM | 6.8 | Anticancer activity against human SUDHL-6 assessed as inhibition of ATP level me... | 33297683 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1918.0 | nM | 5.72 | Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosp... | 33297683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 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