Compound Detail
CHEMBL5174418
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CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5174418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABBRQASQVBFDE-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
708.6
MW (Da)
5.70
ALogP
11
HBA
2
HBD
111.6
PSA (Ų)
0.21
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.67 | 9.1833 | 0.2 | 6 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 20.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.212 | nM | 9.67 | Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) | 34323489 |
| Epidermal growth factor receptor | IC50 | = | 0.212 | nM | 9.67 | TBD: TBD | - |
| Epidermal growth factor receptor | IC50 | = | 0.26 | nM | 9.59 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 34323489 |
| Epidermal growth factor receptor | IC50 | = | 0.26 | nM | 9.59 | TBD: TBD | - |
| Epidermal growth factor receptor | IC50 | = | 5.12 | nM | 8.29 | Inhibition of wild type EGFR (unknown origin) | 34323489 |
| Epidermal growth factor receptor | IC50 | = | 5.12 | nM | 8.29 | TBD: TBD | - |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative against in mouse Ba/F3 EGFR-Del19/T790M/C797S cells | 34323489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Epidermal growth factor receptor | 3 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Unchecked | 1 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine