Compound Detail
CHEMBL4544771
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CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCOCC4)cc(F)c13)[nH]c2=O
Basic Information
| ChEMBL ID | CHEMBL4544771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGBBDMXUPJSMJV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
1.52
ALogP
8
HBA
1
HBD
94.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 9.52 | 9.035 | 0.3 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.77 | 7.77 | 17.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tankyrase 1/2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of TNKS/TNKS2 (unknown origin) expressed in HEK293 cells assessed as ... | 32202790 |
| Tankyrase 1/2 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of TNKS/TNKS2 (unknown origin) expressed in human DLD1 cells assessed... | 32202790 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 9.2 | nM | 8.04 | Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his... | 32202790 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 17.1 | nM | 7.77 | Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his... | 32202790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202790 | 10.1021/acs.jmedchem.0c00045 | ADMET | 4 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Tankyrase 1/2 | 2 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | COLO 320DM | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | No relevant target | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine