Compound Detail
CHEMBL4170665
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Basic Information
| ChEMBL ID | CHEMBL4170665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMKZDPOSQCHHJM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.15
ALogP
5
HBA
1
HBD
82.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| V79 CHEMBL614074 | IC50 | 6.03 | 6.03 | 924.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of PARP1 (unknown origin) by ELISA | 28692916 |
| V79 | IC50 | = | 924.3 | nM | 6.03 | Cytotoxicity against BRCA2 expressing Chinese hamster V79 cells after 3 days by ... | 28692916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28692916 | 10.1016/j.ejmech.2017.06.053 | Poly [ADP-ribose] polymerase 1 | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | MDA-MB-436 | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | Unchecked | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | V79 | 1 |
Data from ChEMBL 36 via Core Engine