Compound Detail
CHEMBL4755076
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N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4755076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQHSBQMZINJNST-HXUWFJFHSA-N |
3
Targets
4
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.49
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-436 CHEMBL4296465 | IC50 | 10.14 | 10.14 | 0.1 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7731.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 45527.0 | ng.hr.mL-1 | Mus musculus |
| CL | 2.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 11000.0 | nM | Mus musculus |
| Cmax | 19000.0 | nM | Mus musculus |
| F | 59.0 | % | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-436 | IC50 | = | 0.073 | nM | 10.14 | Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi... | 33120078 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)... | 33120078 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1.3 | nM | 8.89 | 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 | ADMET | 10 |
| 33120078 | 10.1016/j.bmc.2020.115819 | MDA-MB-436 | 3 |
| 33120078 | 10.1016/j.bmc.2020.115819 | Poly [ADP-ribose] polymerase 1 | 2 |
| 33120078 | 10.1016/j.bmc.2020.115819 | Poly [ADP-ribose] polymerase 2 | 1 |
| 33120078 | 10.1016/j.bmc.2020.115819 | MCF7 | 1 |
| 33120078 | 10.1016/j.bmc.2020.115819 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine