Compound Detail
CHEMBL4170029
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COc1cc2nc(N3CCN(C(=O)CCCCCCCCCCC(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4170029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXGMLJIZBIZLQP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
773.0
MW (Da)
4.67
ALogP
14
HBA
2
HBD
187.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.68 | 5.48 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | IC50 | = | 2.5 | nM | 8.6 | Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins... | 29128116 |
| U-251 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human U251 cells overexpressing EPHA2 assesse... | 32828423 |
| U-251 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against wild-type human U251 cells assessed as reduct... | 32828423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29128116 | 10.1016/j.ejmech.2017.10.026 | Ephrin type-A receptor 2 | 3 |
| 32828423 | 10.1016/j.bmc.2020.115656 | U-251 | 2 |
| 29128116 | 10.1016/j.ejmech.2017.10.026 | MDA-MB-231 | 1 |
| 29128116 | 10.1016/j.ejmech.2017.10.026 | Alpha-1A adrenergic receptor | 1 |
| 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