Compound Detail
CHEMBL4744973
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CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCN(S(=O)(=O)C6CC6)C5)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4744973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUFBFTXEDGUXNL-DEOSSOPVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
3.94
ALogP
10
HBA
2
HBD
111.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 7.5 | nM | 8.12 | Antiproliferative activity against human HCC827 cells incubated for 72 hrs by MT... | 31787359 |
| Epidermal growth factor receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 34323489 |
| A549 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... | 31787359 |
| NCI-H1975 | IC50 | = | 580.0 | nM | 6.24 | Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... | 31787359 |
| A-431 | IC50 | = | 1670.0 | nM | 5.78 | Antiproliferative activity against human A-431 cells incubated for 72 hrs by MTT... | 31787359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31787359 | 10.1016/j.ejmech.2019.111888 | HCC827 | 1 |
| 31787359 | 10.1016/j.ejmech.2019.111888 | NCI-H1975 | 1 |
| 31787359 | 10.1016/j.ejmech.2019.111888 | A549 | 1 |
| 31787359 | 10.1016/j.ejmech.2019.111888 | A-431 | 1 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine