Compound Detail
CHEMBL4514752
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N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
Basic Information
| ChEMBL ID | CHEMBL4514752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFLFEMVGTZKRNG-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.9
MW (Da)
3.62
ALogP
8
HBA
1
HBD
107.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1.0 | nM | 9.0 | Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt... | 31033293 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... | 31033293 |
| PI3K p110 beta/p85 alpha | IC50 | = | 34.0 | nM | 7.47 | Inhibition of N-terminal His6-tagged recombinant full length human p110beta/unta... | 31033293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31033293 | 10.1021/acs.jmedchem.8b02014 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 2 |
| 31033293 | 10.1021/acs.jmedchem.8b02014 | PI3-kinase p110-delta/p85-alpha | 2 |
| 31033293 | 10.1021/acs.jmedchem.8b02014 | PI3K p110 beta/p85 alpha | 2 |
| 31033293 | 10.1021/acs.jmedchem.8b02014 | ADMET | 2 |
| 31033293 | 10.1021/acs.jmedchem.8b02014 | Unchecked | 1 |
| 31033293 | 10.1021/acs.jmedchem.8b02014 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine