Compound Detail
CHEMBL4873506
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C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL4873506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZHCSTJUZKGLGS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
5.24
ALogP
8
HBA
3
HBD
129.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.49 | 8.705 | 0.3 | 4 |
| Huh-7 CHEMBL614039 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.32 | nM | 9.49 | Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (6... | 33239261 |
| Epidermal growth factor receptor | IC50 | = | 0.38 | nM | 9.42 | Inhibition of N-terminal GST-tagged human recombinant EGFR L861Q mutant (668 to ... | 33239261 |
| Epidermal growth factor receptor | IC50 | = | 0.38 | nM | 9.42 | Inhibition of N-terminal GST-tagged human recombinant EGFR L858R mutant (668 to ... | 33239261 |
| Huh-7 | IC50 | = | 8.02 | nM | 8.1 | Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... | 33239261 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 133.0 | nM | 6.88 | Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophos... | 33239261 |
| Epidermal growth factor receptor | IC50 | = | 326.0 | nM | 6.49 | Inhibition of N-terminal GST-tagged human recombinant EGFR T790M mutant (668 to ... | 33239261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33239261 | 10.1016/j.ejmech.2020.113022 | Epidermal growth factor receptor | 4 |
| 33239261 | 10.1016/j.ejmech.2020.113022 | Nicotinamide phosphoribosyltransferase | 1 |
| 33239261 | 10.1016/j.ejmech.2020.113022 | Huh-7 | 1 |
| 33239261 | 10.1016/j.ejmech.2020.113022 | MCF7 | 1 |
| 33239261 | 10.1016/j.ejmech.2020.113022 | K562 | 1 |
Data from ChEMBL 36 via Core Engine