Compound Detail
CHEMBL5418539
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COc1cc(N2CCC(N3C[C@H]4COC[C@H]4C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5418539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXAXXUHEOSWMPV-SZPZYZBQSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
707.6
MW (Da)
5.78
ALogP
11
HBA
2
HBD
117.6
PSA (Ų)
0.22
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.05 | 9.985 | 0.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.37 | 6.37 | 425.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11230.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11245.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1917.72 | nM | Mus musculus |
| MRT | 5.6 | hr | Mus musculus |
| T1/2 | 3.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.09 | nM | 10.05 | Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| Epidermal growth factor receptor | IC50 | = | 0.12 | nM | 9.92 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M/C797S cells assessed as cell g... | 37269687 |
| A-431 | IC50 | = | 425.3 | nM | 6.37 | Cytotoxicity against human A-431 cells assessed as cell growth inhibition incuba... | 37269687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37269687 | 10.1016/j.bmc.2023.117338 | ADMET | 5 |
| 37269687 | 10.1016/j.bmc.2023.117338 | Epidermal growth factor receptor | 2 |
| 37269687 | 10.1016/j.bmc.2023.117338 | Unchecked | 1 |
| 37269687 | 10.1016/j.bmc.2023.117338 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine