Compound Detail
CHEMBL5989994
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N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL5989994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTIZYNDBJGONBV-QAQDUYKDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.22
ALogP
7
HBA
3
HBD
136.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 10.35 | 10.35 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.88 | 8.88 | 1.3 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.045 | nM | 10.35 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Unchecked | IC50 | = | 1.31 | nM | 8.88 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1180.0 | nM | 5.93 | Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1350.0 | nM | 5.87 | Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... | - |
Data from ChEMBL 36 via Core Engine