Compound Detail
CHEMBL6054797
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O=c1[nH]c2cc(CN3CCN(c4ccc([N+](=O)[O-])c(F)c4)CC3)ccc2c2c1CCCN2
Basic Information
| ChEMBL ID | CHEMBL6054797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCLDJPYPPFDDNO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.26
ALogP
6
HBA
2
HBD
94.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 8.86 | 8.86 | 1.4 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | IC50 | = | 1.38 | nM | 8.86 | Inhibition Assay: The tankyrase-1 or tankyrase-2 enzyme inhibitory activities of... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.82 | nM | 8.32 | Inhibition Assay: The PARP-1 enzyme inhibitory activities of the compounds of th... | - |
| Non-receptor tyrosine-protein kinase TNK1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition Assay: The tankyrase-1 or tankyrase-2 enzyme inhibitory activities of... | - |
Data from ChEMBL 36 via Core Engine