Compound Detail
CHEMBL80704
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COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCC#N)Cc2cccnc2)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL80704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSRSXGDEUHJYRK-RUZDIDTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
2.61
ALogP
10
HBA
2
HBD
171.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | Ki | = | 480.0 | nM | 6.32 | Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro | 12824039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824039 | 10.1016/s0960-894x(03)00402-5 | Bone morphogenetic protein 1 | 1 |
Data from ChEMBL 36 via Core Engine