Compound Detail
CHEMBL4129001
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Basic Information
| ChEMBL ID | CHEMBL4129001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFXVNPUAZXWGLT-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.68
ALogP
4
HBA
1
HBD
75.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP14 CHEMBL2176777 | IC50 | 6.11 | 6.11 | 776.2 | 2 |
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 5.87 | 5.86 | 1349.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP14 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... | 29748053 |
| Protein mono-ADP-ribosyltransferase PARP14 | IC50 | = | 776.25 | nM | 6.11 | Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... | 29748053 |
| Protein mono-ADP-ribosyltransferase PARP10 | IC50 | = | 1348.96 | nM | 5.87 | Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... | 29748053 |
| Protein mono-ADP-ribosyltransferase PARP10 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... | 29748053 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of full length recombinant His6-tagged human PARP1 expressed in Esche... | 29748053 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 19054.61 | nM | 4.72 | Inhibition of full length recombinant His6-tagged human PARP1 expressed in Esche... | 29748053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29748053 | 10.1016/j.bmcl.2018.04.056 | Protein mono-ADP-ribosyltransferase PARP14 | 2 |
| 29748053 | 10.1016/j.bmcl.2018.04.056 | Protein mono-ADP-ribosyltransferase PARP10 | 2 |
| 29748053 | 10.1016/j.bmcl.2018.04.056 | Poly [ADP-ribose] polymerase 1 | 2 |
| 29748053 | 10.1016/j.bmcl.2018.04.056 | ADMET | 2 |
| 29748053 | 10.1016/j.bmcl.2018.04.056 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine