Compound Detail
CHEMBL4800258
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COc1cc2nc(N3CCN(C(=O)OCCOC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4800258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWNIDZKPXYJMTQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
692.7
MW (Da)
1.99
ALogP
16
HBA
2
HBD
206.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 5.8 | 5.66 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human U251 cells overexpressing EPHA2 assesse... | 32828423 |
| U-251 | IC50 | = | 3050.0 | nM | 5.52 | 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 |
| 32828423 | 10.1016/j.bmc.2020.115656 | No relevant target | 1 |
| 32828423 | 10.1016/j.bmc.2020.115656 | Ephrin type-A receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine