Compound Detail
CHEMBL5202214
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C=CC(=O)N1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL5202214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGGHJDGRJJWIJE-DEOSSOPVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.02
ALogP
9
HBA
2
HBD
94.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| von Hippel-Lindau disease tumor suppressor/EGFR CHEMBL4523998 | IC50 | 8.0 | 7.82 | 10.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.54 | 5.54 | 2905.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 0.47 | nM | 9.33 | Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... | 35254067 |
| von Hippel-Lindau disease tumor suppressor/EGFR | IC50 | = | 10.0 | nM | 8.0 | Protac activity at VHL/EGFR L858R mutant (unknown origin) assessed as inhibition... | 35254067 |
| NCI-H1975 | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... | 35254067 |
| von Hippel-Lindau disease tumor suppressor/EGFR | IC50 | = | 23.0 | nM | 7.64 | Protac activity at VHL/EGFR L858R/T790M mutant (unknown origin) assessed as inhi... | 35254067 |
| A-431 | IC50 | = | 2905.0 | nM | 5.54 | Antiproliferative activity against human A-431 cells expressing EGFR wildtype as... | 35254067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35254067 | 10.1021/acs.jmedchem.1c01827 | von Hippel-Lindau disease tumor suppressor/EGFR | 2 |
| 35254067 | 10.1021/acs.jmedchem.1c01827 | NCI-H1975 | 1 |
| 35254067 | 10.1021/acs.jmedchem.1c01827 | HCC827 | 1 |
| 35254067 | 10.1021/acs.jmedchem.1c01827 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine