Compound Detail
CHEMBL131820
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Basic Information
| ChEMBL ID | CHEMBL131820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKRGNKRNZLHINT-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.34
ALogP
3
HBA
2
HBD
81.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Ki 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.02 | 5.02 | 9510.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.94 | 4.94 | 11560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 6.8 | nM | 8.17 | In vitro inhibition against human full length PARP protein | 11063605 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [a... | 18713665 |
| Prostaglandin G/H synthase 1 | IC50 | = | 980.0 | nM | 6.01 | Inhibition of ovine COX-1 at 1 uM | 32485533 |
| Phospholipase A2, membrane associated | IC50 | = | 3220.0 | nM | 5.49 | Inhibition of human recombinant sPLA2-V at 1 uM | 32485533 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 9510.0 | nM | 5.02 | Inhibition of LOX (unknown origin) at 1 uM | 32485533 |
| Prostaglandin G/H synthase 2 | IC50 | = | 11560.0 | nM | 4.94 | Inhibition of human recombinant COX-2 at 1 uM | 32485533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32485533 | 10.1016/j.ejmech.2020.112438 | RAW264.7 | 2 |
| 11063605 | 10.1021/jm000950v | Poly [ADP-ribose] polymerase 1 | 1 |
| 18713665 | 10.1016/j.bmcl.2008.07.091 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26088338 | 10.1016/j.bmc.2015.05.051 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26088338 | 10.1016/j.bmc.2015.05.051 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 32485533 | 10.1016/j.ejmech.2020.112438 | Prostaglandin G/H synthase 1 | 1 |
| 32485533 | 10.1016/j.ejmech.2020.112438 | Prostaglandin G/H synthase 2 | 1 |
| 32485533 | 10.1016/j.ejmech.2020.112438 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 32485533 | 10.1016/j.ejmech.2020.112438 | Phospholipase A2, membrane associated | 1 |
Data from ChEMBL 36 via Core Engine