Compound Detail
CHEMBL2204817
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COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2204817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDYXBAVDGXDQNF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
4.49
ALogP
6
HBA
4
HBD
137.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of PCP after 1 hr by fluorescence assay | 23134659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23134659 | 10.1016/j.bmcl.2012.10.067 | Bone morphogenetic protein 1 | 1 |
Data from ChEMBL 36 via Core Engine