Compound Detail
CHEMBL361489
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Basic Information
| ChEMBL ID | CHEMBL361489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PISBNXWDAGANOP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
3.11
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.19 | 8.19 | 6.4 | 2 |
| A549 CHEMBL392 | IC50 | 7.9 | 6.53 | 12.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.4 | nM | 8.19 | Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme | 15481984 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.4 | nM | 8.19 | Inhibition of PARP1 | 20364863 |
| A549 | IC50 | = | 12.6 | nM | 7.9 | In vitro cytotoxicity of compound at 0.4 uM in combination with topotecan agains... | 15481984 |
| A549 | IC50 | = | 7000.0 | nM | 5.16 | In vitro cytotoxicity against human lung carcinoma A549 cells | 15481984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481984 | 10.1021/jm030513r | A549 | 3 |
| 15481984 | 10.1021/jm030513r | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | LoVo | 1 |
Data from ChEMBL 36 via Core Engine