Compound Detail
CHEMBL5203682
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 | CHEMBL5203682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORXLIHVWCSCXBW-CQSZACIVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.05
ALogP
3
HBA
3
HBD
60.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| MX1 CHEMBL613704 | IC50 | 4.77 | 4.77 | 16830.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.33 | 4.33 | 46510.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.32 | 4.32 | 48200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.66 | nM | 9.18 | Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 2.91 | nM | 8.54 | Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
| MX1 | IC50 | = | 16830.0 | nM | 4.77 | Antiproliferative activity against human BRCA mutant MX1 cells assessed as inhib... | 34656898 |
| MCF7 | IC50 | = | 46510.0 | nM | 4.33 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34656898 |
| A549 | IC50 | = | 48200.0 | nM | 4.32 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 34656898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 1 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 2 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Unchecked | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | A549 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | MX1 | 1 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | MCF7 | 1 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | MDA-MB-436 | 1 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine