Compound Detail
CHEMBL4748390
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4748390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDQYXOQWRCKNII-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.88
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-436 CHEMBL4296465 | IC50 | 10.82 | 10.82 | 0.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 973.15 | ng.hr.mL-1 | Mus musculus |
| AUC | 770.41 | ng.hr.mL-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3700.0 | nM | Mus musculus |
| Cmax | 1500.0 | nM | Mus musculus |
| F | 8.0 | % | Mus musculus |
| T1/2 | 1.1 | 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 | = | 0.015 | nM | 10.82 | 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 | = | 3.9 | nM | 8.41 | 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