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Compound Detail

CHEMBL1162433

ADEFOVIR DIPHOSPHATE
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Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1162433
Name ADEFOVIR DIPHOSPHATE
Phase Preclinical
Structure Type MOL
InChI Key MELHEUHXJKQZNC-UHFFFAOYSA-N

Known Names

Adefovir diphosphate
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

433.1
MW (Da)
-0.21
ALogP
11
HBA
5
HBD
229.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Achiral
USAN Stem -vir

Extended Properties

Molecular Formula C8H14N5O10P3
MW 433.15
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.01

Activity Summary

IC50 8 meas. best 7.87
Kd 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-sensitive adenylate cyclase
CHEMBL5396
 IC50 7.87 7.655 13.5 2
Unchecked
CHEMBL612545
 IC50 7.75 7.505 17.8 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Kd 5.11 5.105 7700.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.08 4.68 8300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-sensitive adenylate cyclase IC50 = 13.5 nM 7.87 Inhibition of Bacillus anthracis Edema factor 37931521
Unchecked IC50 = 17.8 nM 7.75 Inhibition of Bordetella pertussis ACT by cell free assay 34102377
Unchecked IC50 = 18.0 nM 7.75 Inhibition of Bordetella pertussis Adenylate cyclase toxin 37939493
Unchecked IC50 = 19.8 nM 7.7 Inhibition of Bordetella pertussis Adenylate cyclase toxin in mouse J774.A1 cell... 37931521
Calmodulin-sensitive adenylate cyclase IC50 = 36.0 nM 7.44 Inhibition of Bacillus anthracis edema factor by cell free assay 34102377
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Bordetella pertussis Adenylate cyclase toxin in mouse J774.A1 cell... 37939493
Human immunodeficiency virus type 1 reverse transcriptase Kd = 7700.0 nM 5.11 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant e... 17620380
Human immunodeficiency virus type 1 reverse transcriptase Kd = 7900.0 nM 5.1 Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Es... 17620380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8300.0 nM 5.08 Inhibition of HIV1 wild type reverse transcriptase p66/p51 expressed in Escheric... 17620380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 52000.0 nM 4.28 Inhibition of HIV1 reverse transcriptase p66/p51 K65R mutant expressed in Escher... 17620380

Literature References

PubMed DOI Target Context # Activities
17620380 10.1128/aac.00145-07 Human immunodeficiency virus type 1 reverse transcriptase 9
17620380 10.1128/aac.00145-07 Unchecked 2
37939493 10.1016/j.bmc.2023.117512 Unchecked 2
34102377 10.1016/j.ejmech.2021.113581 Calmodulin-sensitive adenylate cyclase 1
34102377 10.1016/j.ejmech.2021.113581 Unchecked 1
37931521 10.1016/j.bmc.2023.117508 Unchecked 1
37931521 10.1016/j.bmc.2023.117508 Calmodulin-sensitive adenylate cyclase 1

Data from ChEMBL 36 via Core Engine