Compound Detail
CHEMBL3814021
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
O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3814021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADFNBVCUNARPQJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
6.35
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.72 | 7.72 | 19.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.12 | 5.8633 | 760.0 | 3 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.69 | 5.655 | 2030.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 19.2 | nM | 7.72 | Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed... | 27288180 |
| NON-PROTEIN TARGET | IC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against human BT474 cells expressing Her2 assessed as reduction in ... | 27288180 |
| NON-PROTEIN TARGET | IC50 | = | 1583.0 | nM | 5.8 | Antiproliferative activity against gefitinib-sensitive human PC9 cells assessed ... | 27288180 |
| Epidermal growth factor receptor | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of EGFR L858R/T790M double mutant (unknown origin) expressed in mouse... | 27288180 |
| NON-PROTEIN TARGET | IC50 | = | 2157.0 | nM | 5.67 | Antiproliferative activity against gefitinib-resistant human PC9/GR4 cells expre... | 27288180 |
| Epidermal growth factor receptor | IC50 | = | 2380.0 | nM | 5.62 | Inhibition of EGFR Del19/T790M double mutant (unknown origin) expressed in mouse... | 27288180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27288180 | 10.1016/j.bmc.2016.05.063 | Epidermal growth factor receptor | 10 |
| 27288180 | 10.1016/j.bmc.2016.05.063 | NON-PROTEIN TARGET | 3 |
| 27288180 | 10.1016/j.bmc.2016.05.063 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 27288180 | 10.1016/j.bmc.2016.05.063 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine