Compound Detail
CHEMBL4444638
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COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(-c5ccccc5C(N)=O)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4444638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKPNLJROQBJGSO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
659.6
MW (Da)
3.09
ALogP
11
HBA
3
HBD
188.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 0.28 | nM | 9.55 | Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85a... | 32069401 |
| HCT-116 | IC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against human HCT116 cells harboring PIK3CA mutant assessed as redu... | 32069401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32069401 | 10.1021/acs.jmedchem.9b01736 | PI3-kinase p110-alpha/p85-alpha | 2 |
| 32069401 | 10.1021/acs.jmedchem.9b01736 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine