Compound Detail
CHEMBL4752577
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COc1cc2nc(N3CCN(C(=O)c4cccc(NC(=O)CCC(=O)Nc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4752577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLUKGYGTIADRCJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
899.0
MW (Da)
4.05
ALogP
16
HBA
4
HBD
245.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 4.38 | 4.35 | 41410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 41410.0 | nM | 4.38 | Antiproliferative activity against human U251 cells overexpressing EPHA2 assesse... | 32828423 |
| U-251 | IC50 | = | 47860.0 | nM | 4.32 | Antiproliferative activity against wild-type human U251 cells assessed as reduct... | 32828423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32828423 | 10.1016/j.bmc.2020.115656 | U-251 | 2 |
| 32828423 | 10.1016/j.bmc.2020.115656 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine