Compound Detail
CHEMBL5968450
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COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)cc1C
Basic Information
| ChEMBL ID | CHEMBL5968450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMZHCIWODQRBEX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.41
ALogP
6
HBA
1
HBD
109.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 1.5 | nM | 8.82 | Biochemical Activity Assay: TNKS 1 and 2: The activity ELISA is performed in 384... | - |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 4.7 | nM | 8.33 | Biochemical Activity Assay: TNKS 1 and 2: The activity ELISA is performed in 384... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3200.0 | nM | 5.5 | Biochemical Activity : PARP-1: The autoparsylation assay is performed as 384-wel... | - |
Data from ChEMBL 36 via Core Engine