Compound Detail
CHEMBL2011648
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C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
Basic Information
| ChEMBL ID | CHEMBL2011648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNVJWWBKFFDQAA-DAYKGMGPSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
386.4
MW (Da)
2.30
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase kappa CHEMBL5365 | IC50 | 4.22 | 4.22 | 59800.0 | 1 |
| DNA polymerase nu CHEMBL2010628 | IC50 | 4.2 | 4.2 | 63100.0 | 1 |
| DNA polymerase iota CHEMBL5159 | IC50 | 4.2 | 4.2 | 63800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.2 | 4.1833 | 63200.0 | 3 |
| DNA polymerase delta catalytic subunit CHEMBL2735 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase kappa | IC50 | = | 59800.0 | nM | 4.22 | Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Esc... | 22264170 |
| Unchecked | IC50 | = | 63200.0 | nM | 4.2 | Inhibition of calf DNA polymerase alpha assessed as inhibition of incorporation ... | 22264170 |
| DNA polymerase nu | IC50 | = | 63100.0 | nM | 4.2 | Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli ... | 22264170 |
| DNA polymerase iota | IC50 | = | 63800.0 | nM | 4.2 | Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota asses... | 22264170 |
| Unchecked | IC50 | = | 65600.0 | nM | 4.18 | Inhibition of human DNA polymerase epsilon assessed as inhibition of incorporati... | 22264170 |
| Unchecked | IC50 | = | 67300.0 | nM | 4.17 | Inhibition of human His6-tagged DNA polymerase gamma expressed using baculovirus... | 22264170 |
| DNA polymerase delta catalytic subunit | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of human DNA polymerase delta assessed as inhibition of incorporation... | 22264170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264170 | 10.1021/np200523b | Unchecked | 14 |
| 22264170 | 10.1021/np200523b | HCT-116 | 2 |
| 22264170 | 10.1021/np200523b | BALL-1 | 2 |
| 22264170 | 10.1021/np200523b | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 28749670 | 10.1021/acs.jnatprod.7b00032 | Alpha glucosidase | 1 |
| 22264170 | 10.1021/np200523b | ADMET | 1 |
| 22264170 | 10.1021/np200523b | NUGC-3 | 1 |
| 22264170 | 10.1021/np200523b | HeLa | 1 |
| 22264170 | 10.1021/np200523b | A549 | 1 |
| 22264170 | 10.1021/np200523b | Deoxyribonuclease-1 | 1 |
| 22264170 | 10.1021/np200523b | Polynucleotide kinase | 1 |
| 22264170 | 10.1021/np200523b | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 22264170 | 10.1021/np200523b | DNA-directed DNA polymerase | 1 |
| 22264170 | 10.1021/np200523b | DNA polymerase kappa | 1 |
| 22264170 | 10.1021/np200523b | DNA polymerase iota | 1 |
| 22264170 | 10.1021/np200523b | DNA polymerase nu | 1 |
| 22264170 | 10.1021/np200523b | DNA nucleotidylexotransferase | 1 |
| 22264170 | 10.1021/np200523b | DNA-directed DNA/RNA polymerase mu | 1 |
| 22264170 | 10.1021/np200523b | DNA polymerase lambda | 1 |
| 22264170 | 10.1021/np200523b | DNA polymerase beta | 1 |
Data from ChEMBL 36 via Core Engine