Compound Detail
CHEMBL5818177
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O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3cccc(Cl)c3)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL5818177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNCGXYCQTPCQIV-RZDIXWSQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
4.95
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 9.97 | 9.97 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.107 | nM | 9.97 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Unchecked | IC50 | = | 4.98 | nM | 8.3 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 3280.0 | nM | 5.48 | Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... | - |
Data from ChEMBL 36 via Core Engine