Compound Detail
CHEMBL4444673
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CN1CCC(c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4444673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQXCYMNHCHPLAL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596861 |
| Active Moiety | CHEMBL4596861 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.68
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
EC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Tankyrase 1/2 CHEMBL3038515 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 t... | 31381853 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to... | 31381853 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in b... | 31381853 |
| Tankyrase 1/2 | EC50 | = | 3900.0 | nM | 5.41 | Inhibition of tankyrase 1/2 in human DLD1 cells assessed as increase in axin2 ac... | 31381853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381853 | 10.1021/acs.jmedchem.9b00656 | ADMET | 2 |
| 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 |
| 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 |
Data from ChEMBL 36 via Core Engine