Compound Detail
CHEMBL4577573
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CN1CCN(CCc2nnc(-c3cnc4ccc(-c5cnc(Cl)c(NS(=O)(=O)c6ccc(F)cc6F)c5)cn34)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL4577573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVNAZSXISSZXHH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.1
MW (Da)
3.97
ALogP
10
HBA
1
HBD
121.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 0.23 | nM | 9.64 | Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85a... | 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