Compound Detail
CHEMBL2092834
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O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2092834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVPGYVUQJIIYAD-CHKWXVPMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
470.1
MW (Da)
-0.49
ALogP
10
HBA
5
HBD
223.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| DNA polymerase beta CHEMBL2392 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| DNA polymerase subunit gamma-1 CHEMBL2732 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Hepatitis B virus CHEMBL613497 | IC50 | 4.6 | 4.53 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 70.0 | nM | 7.16 | Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) | 9622545 |
| DNA polymerase beta | IC50 | = | 3000.0 | nM | 5.52 | Compound was evaluated for the inhibition of cellular DNA polymerase (beta) | 9622545 |
| DNA polymerase subunit gamma-1 | IC50 | = | 3500.0 | nM | 5.46 | Compound was evaluated for the inhibition of cellular DNA polymerase (gamma) | 9622545 |
| Hepatitis B virus | IC50 | = | 25000.0 | nM | 4.6 | Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) | 9622545 |
| Hepatitis B virus | IC50 | = | 35000.0 | nM | 4.46 | Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) | 9622545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622545 | 10.1021/jm9704210 | DNA polymerase alpha catalytic subunit | 4 |
| 9622545 | 10.1021/jm9704210 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 9622545 | 10.1021/jm9704210 | Hepatitis B virus | 2 |
| 9622545 | 10.1021/jm9704210 | DNA polymerase beta | 2 |
| 9622545 | 10.1021/jm9704210 | DNA polymerase subunit gamma-1 | 2 |
| 9622545 | 10.1021/jm9704210 | Unchecked | 2 |
| 9622545 | 10.1021/jm9704210 | Nucleic Acid | 2 |
Data from ChEMBL 36 via Core Engine