Compound Detail
CHEMBL5949037
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CCC(=O)Nc1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5949037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGIHYUWTUFLIMS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.70
ALogP
5
HBA
3
HBD
80.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.32 | 8.32 | 4.7 | 1 |
| Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334 | IC50 | 7.31 | 7.31 | 49.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.74 | nM | 8.32 | Inhibition Assay: The PARP-1 enzyme inhibitory activities of the compounds of th... | - |
| Non-receptor tyrosine-protein kinase TNK1 | IC50 | = | 49.2 | nM | 7.31 | Inhibition Assay: The tankyrase-1 or tankyrase-2 enzyme inhibitory activities of... | - |
Data from ChEMBL 36 via Core Engine