Compound Detail
CHEMBL5800735
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N#Cc1ccc(N2C[C@@H]3C[C@H]2CN3Cc2cc(F)c3c4c(c(=O)[nH]c3c2)CCCN4)nc1
Basic Information
| ChEMBL ID | CHEMBL5800735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AURCLDMUVVKGCY-IRXDYDNUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.76
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334 | IC50 | 7.83 | 7.83 | 14.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 7.28 | nM | 8.14 | Inhibition Assay: The PARP-1 enzyme inhibitory activities of the compounds of th... | - |
| Activated CDC42 kinase 1 | IC50 | = | 10.7 | nM | 7.97 | Inhibition Assay: The tankyrase-1 or tankyrase-2 enzyme inhibitory activities of... | - |
| Non-receptor tyrosine-protein kinase TNK1 | IC50 | = | 14.8 | nM | 7.83 | Inhibition Assay: The tankyrase-1 or tankyrase-2 enzyme inhibitory activities of... | - |
Data from ChEMBL 36 via Core Engine