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Compound Detail

CHEMBL2092835

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Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092835
Phase Preclinical
Structure Type MOL
InChI Key MJSJIZBGQQEKDP-CHKWXVPMSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

469.1
MW (Da)
-0.21
ALogP
11
HBA
5
HBD
230.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15FN3O12P3
MW 469.15
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.12

Activity Summary

IC50 7 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 6.3 500.0 1
Hepatitis B virus
CHEMBL613497
 IC50 6.3 5.73 500.0 2
DNA polymerase alpha catalytic subunit
CHEMBL1828
 IC50 6.1 5.54 800.0 2
DNA polymerase beta
CHEMBL2392
 IC50 6.0 6.0 1000.0 1
DNA polymerase subunit gamma-1
CHEMBL2732
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) 9622545
Hepatitis B virus IC50 = 500.0 nM 6.3 Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) 9622545
DNA polymerase alpha catalytic subunit IC50 = 800.0 nM 6.1 Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis... 9622545
DNA polymerase beta IC50 = 1000.0 nM 6.0 Compound was evaluated for the inhibition of cellular DNA polymerase (beta) 9622545
DNA polymerase subunit gamma-1 IC50 = 2000.0 nM 5.7 Compound was evaluated for the inhibition of cellular DNA polymerase (gamma) 9622545
Hepatitis B virus IC50 = 7000.0 nM 5.16 Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) 9622545
DNA polymerase alpha catalytic subunit IC50 = 10400.0 nM 4.98 Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis... 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