Compound Detail
CHEMBL5420585
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Basic Information
| ChEMBL ID | CHEMBL5420585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBIYSNIGHDHREO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
3.82
ALogP
8
HBA
1
HBD
78.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.45 | 2.5 | 2 |
| NCI-H3255 CHEMBL4296476 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8480.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 89.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 99.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 138.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 126.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.2333 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Rattus norvegicus |
| T1/2 | 1.795 | hr | Homo sapiens |
| T1/2 | 0.1833 | hr | Rattus norvegicus |
| T1/2 | 0.56 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.31 | nM | 9.51 | Antiproliferative activity against human HCC827 cells harboring EGFR del E746_A7... | 37934858 |
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | Antiproliferative activity against mouse Osimertinib-resistant Ba/F3 EGFR-DelE74... | 37934858 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against mouse Osimertinib-resistant Ba/F3 EGFR-C797S/... | 37934858 |
| NCI-H3255 | IC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human NCI-H3255 cells harboring EGFR L858R mu... | 37934858 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8480.0 | nM | 5.07 | Inhibition of human ERG expressed in HEK293 cells by patch clamp assay | 37934858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37934858 | 10.1021/acs.jmedchem.3c01669 | ADMET | 26 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | No relevant target | 2 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | Unchecked | 2 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | Epidermal growth factor receptor | 2 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | HCC827 | 1 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | NCI-H3255 | 1 |
| 37934858 | 10.1021/acs.jmedchem.3c01669 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine