Compound Detail
CHEMBL5849471
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COc1ccc(C(=O)C2CCN(C(=O)COCc3nc4c(F)cc(F)cc4c(=O)[nH]3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5849471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPTIGCVQFHKQDB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.85
ALogP
6
HBA
1
HBD
101.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 3.0 | nM | 8.52 | Biochemical Activity Assay: TNKS 1 and 2: The activity ELISA is performed in 384... | - |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 7.7 | nM | 8.11 | Biochemical Activity Assay: TNKS 1 and 2: The activity ELISA is performed in 384... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 950.0 | nM | 6.02 | Biochemical Activity : PARP-1: The autoparsylation assay is performed as 384-wel... | - |
Data from ChEMBL 36 via Core Engine