Compound Detail
CHEMBL5880126
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COc1cccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccccc5c(=O)[nH]4)CC3)o2)c1
Basic Information
| ChEMBL ID | CHEMBL5880126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZUVUWOWRCUVFD-SAABIXHNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.31
ALogP
8
HBA
2
HBD
123.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 10.19 | 10.19 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.27 | 8.27 | 5.3 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.0647 | nM | 10.19 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Unchecked | IC50 | = | 5.35 | nM | 8.27 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 3730.0 | nM | 5.43 | Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... | - |
Data from ChEMBL 36 via Core Engine