Compound Detail
CHEMBL3290502
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C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL3290502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBYDPIJWXFEKAF-HVTBUZGZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
5.08
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
| DNA polymerase beta CHEMBL4343 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of calf thymus DNA polymerase alpha assessed as incorporation of [3H]... | 24926891 |
| DNA polymerase beta | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli ... | 24926891 |
| HCT-116 | IC50 | = | 26100.0 | nM | 4.58 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... | 24926891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24926891 | 10.1021/np500143k | Unchecked | 3 |
| 24926891 | 10.1021/np500143k | DNA polymerase beta | 3 |
| 24926891 | 10.1021/np500143k | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine