Compound Detail
CHEMBL3901638
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Basic Information
| ChEMBL ID | CHEMBL3901638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVEKOZNCZJHWEH-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
2.22
ALogP
3
HBA
3
HBD
77.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.97
EC50 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.97 | 6.4625 | 10.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 4.4 | nM | 8.36 | Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... | 33264017 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 10.6 | nM | 7.97 | Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... | 33264017 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 11.0 | nM | 7.96 | PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 11000.0 | nM | 4.96 | Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 11000.0 | nM | 4.96 | Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modified fr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Poly [ADP-ribose] polymerase 1 | 2 |
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine