Compound Detail
CHEMBL4763314
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COc1cc2nc(N3CCN(C(=O)Oc4ccc(C5(c6ccc(OC(=O)N7CCN(c8nc(N)c9cc(OC)c(OC)cc9n8)CC7)cc6)CCCCC5)cc4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4763314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTBWWLBNTUSODO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
899.0
MW (Da)
6.66
ALogP
16
HBA
2
HBD
206.1
PSA (Ų)
0.15
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 5.5 | 5.315 | 3180.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 3180.0 | nM | 5.5 | Antiproliferative activity against human U251 cells overexpressing EPHA2 assesse... | 32828423 |
| U-251 | IC50 | = | 7480.0 | nM | 5.13 | 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