Compound Detail
CHEMBL4747106
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N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4747106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYSWVENMUWDLDZ-HXUWFJFHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.35
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-436 CHEMBL4296465 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-436 | IC50 | = | 0.109 | nM | 9.96 | Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi... | 33120078 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)... | 33120078 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in... | 33120078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33120078 | 10.1016/j.bmc.2020.115819 | Poly [ADP-ribose] polymerase 1 | 2 |
| 33120078 | 10.1016/j.bmc.2020.115819 | MDA-MB-436 | 2 |
| 33120078 | 10.1016/j.bmc.2020.115819 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine