Compound Detail
CHEMBL5424195
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Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CC(C3)C4(F)F)c(C#N)c(=O)n2c1
Basic Information
| ChEMBL ID | CHEMBL5424195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKZYASROJYTKEI-QQFBHYJXSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.84
ALogP
7
HBA
2
HBD
110.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 8.52 | 7.13 | 3.0 | 2 |
| T47D CHEMBL614361 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase AKT | IC50 | = | 3.0 | nM | 8.52 | Inhibition of AKT phosphorylation in human T47D cells harboring PI3Kalpha H1047R... | 38477582 |
| T47D | IC50 | = | 71.0 | nM | 7.15 | Cytotoxicity against human T47D cells harboring PI3Kalpha H1047R mutant assessed... | 38477582 |
| Serine/threonine-protein kinase AKT | IC50 | = | 1803.0 | nM | 5.74 | Inhibition of AKT phosphorylation in human SK-BR-3 cells harboring wildtype PI3K... | 38477582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477582 | 10.1021/acs.jmedchem.4c00078 | Serine/threonine-protein kinase AKT | 2 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | T47D | 1 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | SK-BR-3 | 1 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine