Compound Detail
CHEMBL3985592
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3985592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFSRTTWIPACGMI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.18
ALogP
8
HBA
4
HBD
103.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.26
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL2363049 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Omnia Assay: Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... | - |
| Epidermal growth factor receptor | EC50 | = | 55.0 | nM | 7.26 | Cell Assay: A431 human epidermoid carcinoma, H1975 human NSCLC and HCC827 human ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38157838 | 10.1016/j.bmc.2023.117561 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine