Compound Detail
CHEMBL442278
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O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(N(CCCO)CCCO)ncn2)cc1
Basic Information
| ChEMBL ID | CHEMBL442278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLSRHVNTCSEDDC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
4.72
ALogP
10
HBA
4
HBD
136.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thrombopoietin receptor CHEMBL1864 | EC50 | 7.15 | 7.15 | 71.0 | 1 |
| BaF3 CHEMBL614524 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thrombopoietin receptor | EC50 | = | 71.0 | nM | 7.15 | Agonist activity at human TPOr expressed in BaF3 cells by reporter assay | 17707640 |
| BaF3 | EC50 | = | 1400.0 | nM | 5.85 | Induction of mouse BaF3 cell proliferation | 17707640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17707640 | 10.1016/j.bmcl.2007.07.038 | Thrombopoietin receptor | 1 |
| 17707640 | 10.1016/j.bmcl.2007.07.038 | BaF3 | 1 |
| 17707640 | 10.1016/j.bmcl.2007.07.038 | ADMET | 1 |
| 17707640 | 10.1016/j.bmcl.2007.07.038 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine