Compound Detail
CHEMBL3110122
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O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3110122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFKUCYZMLBDUOB-SAABIXHNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.0
MW (Da)
4.57
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.01 | 8.855 | 0.1 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 10.0 | 9.92 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.0982 | nM | 10.01 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins | 24294969 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.145 | nM | 9.84 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of TNKS in human SW480 cells assessed as degradation of total pool of... | 24294969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24294969 | 10.1021/jm401317z | Unchecked | 1 |
| 24294969 | 10.1021/jm401317z | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
Data from ChEMBL 36 via Core Engine