Compound Detail
CHEMBL249813
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Basic Information
| ChEMBL ID | CHEMBL249813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNEBUQTZKVXTKB-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
3.74
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.68 | 7.365 | 21.0 | 4 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.22 | 6.22 | 608.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.02 | 4.02 | 96320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant PARP-1 | 38088333 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 46.0 | nM | 7.34 | In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) po... | 15293985 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human PARP1 | 17804225 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis | 23522835 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 608.0 | nM | 6.22 | Inhibition of PARP-2 (unknown origin) | 38088333 |
| ADMET | IC50 | = | 96320.0 | nM | 4.02 | Cytotoxicity against human YCC-3/D cells after 36 hrs by MTS assay | 23522835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293985 | 10.1021/jm0499256 | ADMET | 4 |
| 23522835 | 10.1016/j.bmcl.2013.02.094 | NON-PROTEIN TARGET | 3 |
| 23522835 | 10.1016/j.bmcl.2013.02.094 | Poly [ADP-ribose] polymerase 1 | 2 |
| 23522835 | 10.1016/j.bmcl.2013.02.094 | ADMET | 2 |
| 15293985 | 10.1021/jm0499256 | Poly [ADP-ribose] polymerase 1 | 1 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Unchecked | 1 |
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Poly [ADP-ribose] polymerase 2 | 1 |
| 38088333 | 10.1021/acs.jmedchem.3c00865 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine