Compound Detail
CHEMBL221872
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CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL221872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAGOYPUPXAKGKH-AGDNISCASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
700.8
MW (Da)
4.57
ALogP
12
HBA
1
HBD
115.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.79 | 5.42 | 1634.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1634.2 | nM | 5.79 | PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... | - |
| Unchecked | IC50 | = | 5292.3 | nM | 5.28 | PubChem BioAssay. nuclear beta catenin stimulation in WNT3A conditioned C2C12 ce... | - |
| Unchecked | IC50 | = | 6461.0 | nM | 5.19 | PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... | - |
Data from ChEMBL 36 via Core Engine