Compound Detail
CHEMBL4868405
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Basic Information
| ChEMBL ID | CHEMBL4868405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNPMZVGNPDWZAV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.96
ALogP
8
HBA
3
HBD
97.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.83
Kd 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Kd | 7.26 | 7.26 | 55.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | Kd | 6.22 | 6.22 | 605.4 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 14.7 | nM | 7.83 | Inhibition of recombinant human full-length PARP-1 using biotinylated substrate | 34404206 |
| Poly [ADP-ribose] polymerase 1 | Kd | = | 55.0 | nM | 7.26 | Binding affinity to recombinant human PARP-1 by SPR analysis | 34404206 |
| Poly [ADP-ribose] polymerase 2 | Kd | = | 605.4 | nM | 6.22 | Binding affinity to recombinant human PARP-2 by SPR analysis | 34404206 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of recombinant human full-length PARP-2 using biotinylated substrate | 34404206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Poly [ADP-ribose] polymerase 1 | 14 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | ADMET | 7 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Poly [ADP-ribose] polymerase 2 | 4 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | A549 | 3 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | SK-OV-3 | 2 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Unchecked | 1 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Cytochrome P450 2C19 | 1 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Cytochrome P450 2D6 | 1 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Cytochrome P450 2C9 | 1 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Cytochrome P450 1A2 | 1 |
| 34404206 | 10.1021/acs.jmedchem.1c00735 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine