Compound Detail
CHEMBL4789286
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Basic Information
| ChEMBL ID | CHEMBL4789286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUPFAGNYEYZTGC-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
5.22
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.87 | 7.53 | 13.6 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.16 | 6.16 | 699.2 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.36 | 5.36 | 4340.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.19 | 5.19 | 6390.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.72 | 4.72 | 18990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13.6 | nM | 7.87 | Inhibition of EGFR T790M/L858R double mutant (unknown origin) using FAM-labelled... | 32679450 |
| Unchecked | IC50 | = | 65.0 | nM | 7.19 | Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as s... | 32679450 |
| NCI-H1975 | IC50 | = | 699.2 | nM | 6.16 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... | 32679450 |
| A-431 | IC50 | = | 3790.0 | nM | 5.42 | Antiproliferative activity against human A-431 cells assessed as inhibition of c... | 32679450 |
| A549 | IC50 | = | 4340.0 | nM | 5.36 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 32679450 |
| HeLa | IC50 | = | 6390.0 | nM | 5.19 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 32679450 |
| MCF7 | IC50 | = | 18990.0 | nM | 4.72 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 32679450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679450 | 10.1016/j.ejmech.2020.112511 | A-431 | 15 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | Unchecked | 7 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | NCI-H1975 | 3 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | Epidermal growth factor receptor | 2 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | Vascular endothelial growth factor receptor 2 | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | Hepatocyte growth factor receptor | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | MCF7 | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | HeLa | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | A549 | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | Serine/threonine-protein kinase mTOR | 1 |
| 32679450 | 10.1016/j.ejmech.2020.112511 | L02 | 1 |
Data from ChEMBL 36 via Core Engine