Compound Detail
CHEMBL4077094
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Basic Information
| ChEMBL ID | CHEMBL4077094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDCPQGXAZCZLPD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.32
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 t... | 31381853 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to... | 31381853 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in b... | 31381853 |
| Toxoplasma gondii | IC50 | = | 50000.0 | nM | 4.3 | Antiparasitic activity against tachyzoite stage of Toxoplasma gondii expressing ... | 29598911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29598911 | 10.1016/j.bmcl.2018.03.036 | Toxoplasma gondii | 2 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | ADMET | 2 |
| 37473690 | 10.1016/j.ejmech.2023.115631 | Nuclear receptor subfamily 1 group I member 3 | 2 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Escherichia coli | 1 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Unchecked | 1 |
| 28579123 | 10.1016/j.bmcl.2017.05.064 | Staphylococcus aureus | 1 |
| 29598911 | 10.1016/j.bmcl.2018.03.036 | HFF | 1 |
| 29598911 | 10.1016/j.bmcl.2018.03.036 | ADMET | 1 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | Poly [ADP-ribose] polymerase 1 | 1 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | Tankyrase 1/2 | 1 |
| 31381853 | 10.1021/acs.jmedchem.9b00656 | No relevant target | 1 |
| 37473690 | 10.1016/j.ejmech.2023.115631 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine