Compound Detail
CHEMBL5402470
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Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1
Basic Information
| ChEMBL ID | CHEMBL5402470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIVDIJHGKFXNJF-OAHLLOKOSA-N |
4
Targets
4
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.98
ALogP
7
HBA
2
HBD
110.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| T47D CHEMBL614361 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.05 | 5.05 | 8972.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 304.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 104.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 180.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 46.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 64.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 57.0 | % | Rattus norvegicus |
| F | 48.0 | % | Mus musculus |
| F | 7.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase AKT | IC50 | = | 1.0 | nM | 9.0 | Inhibition of AKT phosphorylation in human T47D cells harboring PI3Kalpha H1047R... | 38477582 |
| T47D | IC50 | = | 48.0 | nM | 7.32 | Cytotoxicity against human T47D cells harboring PI3Kalpha H1047R mutant assessed... | 38477582 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 73.0 | nM | 7.14 | Inhibition of PI3Kalpha H1047R mutant (unknown origin) using PI(4,5)P2:PS as sub... | 38477582 |
| SK-BR-3 | IC50 | = | 8972.0 | nM | 5.05 | Cytotoxicity against human SK-BR-3 cells harboring wildtype PI3Kalpha assessed a... | 38477582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477582 | 10.1021/acs.jmedchem.4c00078 | ADMET | 17 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | Unchecked | 5 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | Serine/threonine-protein kinase AKT | 2 |
| 38477582 | 10.1021/acs.jmedchem.4c00078 | HCC1954 | 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 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine