Compound Detail
CHEMBL4439080
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL4439080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPROQGDUNGGOHU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.1
MW (Da)
3.84
ALogP
11
HBA
1
HBD
131.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 0.22 | nM | 9.66 | Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85a... | 32069401 |
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | 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