Compound Detail
CHEMBL4534719
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(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4534719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWQYWGKHLAHFBV-HSZRJFAPSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
6.30
ALogP
6
HBA
3
HBD
87.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.94 | 7.4375 | 1.1 | 4 |
| Unchecked CHEMBL612545 | IC50 | 8.32 | 7.375 | 4.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.15 | nM | 8.94 | Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr)... | 31560541 |
| Unchecked | IC50 | = | 4.82 | nM | 8.32 | Inhibition of GST-tagged human EGFR D770GY mutant using poly(Glu, Tyr) 4:1 subst... | 31560541 |
| Epidermal growth factor receptor | IC50 | = | 17.8 | nM | 7.75 | Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) ... | 31560541 |
| Epidermal growth factor receptor | IC50 | = | 136.0 | nM | 6.87 | Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using p... | 31560541 |
| Unchecked | IC50 | = | 369.0 | nM | 6.43 | Inhibition of GST-tagged human HER2 V777_G778insCG mutant mutant using poly(Glu,... | 31560541 |
| Epidermal growth factor receptor | IC50 | = | 650.0 | nM | 6.19 | Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 102... | 31560541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31560541 | 10.1021/acs.jmedchem.9b00722 | Epidermal growth factor receptor | 4 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | Unchecked | 2 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | A-431 | 1 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | NCI-H1975 | 1 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine