Compound Detail
CHEMBL4587573
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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4587573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NICKHWYZMNLEPJ-TZSMONEZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
934.5
MW (Da)
7.39
ALogP
13
HBA
4
HBD
186.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/EGFR CHEMBL4523998 | EC50 | 7.93 | 7.79 | 11.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/EGFR | EC50 | = | 11.7 | nM | 7.93 | Protac activity at VHL/EGFR deletion19 mutant in human HCC827 cells assessed as ... | 36812395 |
| von Hippel-Lindau disease tumor suppressor/EGFR | EC50 | = | 22.3 | nM | 7.65 | Protac activity at VHL/EGFR L858R mutant in human NCI-H3255 cells assessed as in... | 36812395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31895569 | 10.1021/acs.jmedchem.9b01566 | von Hippel-Lindau disease tumor suppressor/EGFR | 8 |
| 34656901 | 10.1016/j.ejmech.2021.113906 | von Hippel-Lindau disease tumor suppressor/EGFR | 4 |
| 36812395 | 10.1021/acs.jmedchem.2c01242 | von Hippel-Lindau disease tumor suppressor/EGFR | 4 |
| 35675209 | 10.1021/acs.jmedchem.2c00345 | von Hippel-Lindau disease tumor suppressor/EGFR | 2 |
| 35728507 | 10.1016/j.ejmech.2022.114533 | von Hippel-Lindau disease tumor suppressor/EGFR | 2 |
| 38564826 | 10.1016/j.ejmech.2024.116345 | von Hippel-Lindau disease tumor suppressor/EGFR | 2 |
| 38676656 | 10.1021/acs.jmedchem.4c00107 | von Hippel-Lindau disease tumor suppressor/EGFR | 2 |
| 31895569 | 10.1021/acs.jmedchem.9b01566 | NCI-H3255 | 1 |
| 32883633 | 10.1016/j.ejmech.2020.112781 | von Hippel-Lindau disease tumor suppressor/EGFR | 1 |
| 35469399 | 10.1021/acs.jmedchem.2c00201 | No relevant target | 1 |
| 35254067 | 10.1021/acs.jmedchem.1c01827 | von Hippel-Lindau disease tumor suppressor/EGFR | 1 |
Data from ChEMBL 36 via Core Engine