Compound Detail
CHEMBL3138225
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEROWZSTRWXGI-JRPABRAKSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.6
MW (Da)
5.51
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.33
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase beta CHEMBL4343 | Ki | 5.33 | 5.255 | 4700.0 | 2 |
| DNA polymerase beta CHEMBL4343 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Nucleic Acid CHEMBL345 | Ki | 4.82 | 4.735 | 15300.0 | 2 |
| Nucleic Acid CHEMBL345 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase beta | Ki | = | 4700.0 | nM | 5.33 | Inhibition constant at a concentration of 5 uM on rat DNA polymerase beta as a f... | 11814779 |
| DNA polymerase beta | Ki | = | 6600.0 | nM | 5.18 | Inhibition constant at a concentration of 5 uM on rat DNA polymerase beta as a f... | 11814779 |
| DNA polymerase beta | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory effect on the activity of rat DNA polymerase beta was determined by i... | 11814779 |
| Nucleic Acid | Ki | = | 15300.0 | nM | 4.82 | Inhibition constant at a concentration of 25 uM on calf DNA polymerase alpha as ... | 11814779 |
| Nucleic Acid | Ki | = | 22500.0 | nM | 4.65 | Inhibition constant at a concentration of 25 uM on calf DNA polymerase alpha as ... | 11814779 |
| Nucleic Acid | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory effect on the activity of calf thymus DNA polymerase alpha was determ... | 11814779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814779 | 10.1016/s0960-894x(01)00725-9 | Nucleic Acid | 11 |
| 11814779 | 10.1016/s0960-894x(01)00725-9 | DNA polymerase beta | 10 |
Data from ChEMBL 36 via Core Engine