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Compound Detail

CHEMBL1201395

CARBOVIR 5'-TRIPHOSPHATE, (-)-
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Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1201395
Name CARBOVIR 5'-TRIPHOSPHATE, (-)-
Phase Preclinical
Structure Type MOL
InChI Key CQCAEOCIDCCJDQ-RQJHMYQMSA-N

Known Names

Carbovir 5'-triphosphate, (-)- Carbovir triphosphate
2
Targets
25
Activities
2
Assay Types
29
PK Parameters
5
Publications
2
Known Names

Molecular Properties

487.2
MW (Da)
0.16
ALogP
11
HBA
6
HBD
249.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer
USAN Stem -vir

Extended Properties

Molecular Formula C11H16N5O11P3
MW 487.20
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.89

Activity Summary

IC50 24 meas. best 6.17
Kd 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.17 5.9725 680.0 4
Unchecked
CHEMBL612545
 IC50 6.05 5.3825 900.0 20
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Kd 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1051.0 hr.fmol Homo sapiens
AUC 1683.0 h·fmol/million cells Homo sapiens
AUC 1034.0 h·fmol/million cells Homo sapiens
AUC 1851.0 h·fmol/million cells Homo sapiens
AUC 1138.0 h·fmol/million cells Homo sapiens
AUC 827.0 h·fmol/million cells Homo sapiens
AUC 719.0 h·fmol/million cells Homo sapiens
AUC 792.0 h·fmol/million cells Homo sapiens
AUC 688.0 h·fmol/million cells Homo sapiens
AUC 1.32 hr.fmol Homo sapiens
AUC 1.32 hr.fmol Homo sapiens
AUC 1048.0 h·fmol/million cells Homo sapiens
AUC 811.0 h·fmol/million cells Homo sapiens
AUC 1051.0 h·fmol/million cells Homo sapiens
AUC 814.0 h·fmol/million cells Homo sapiens
Cmax 180.0 hr.fmol Homo sapiens
Cmax 75.0 hr.fmol Homo sapiens
Cmax 198.0 hr.fmol Homo sapiens
Cmax 82.5 hr.fmol Homo sapiens
Cmax 90.3 hr.fmol Homo sapiens
Cmax 51.4 hr.fmol Homo sapiens
Cmax 86.5 hr.fmol Homo sapiens
Cmax 49.3 hr.fmol Homo sapiens
Cmax 1.99 hr.fmol Homo sapiens
Cmax 1.99 hr.fmol Homo sapiens
Cmax 114.0 hr.fmol Homo sapiens
Cmax 58.3 hr.fmol Homo sapiens
Cmax 114.0 hr.fmol Homo sapiens
Cmax 58.5 hr.fmol Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 680.0 nM 6.17 Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DN... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP b... 17403997
Unchecked IC50 = 900.0 nM 6.05 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant by heterop... 17403997
Unchecked IC50 = 900.0 nM 6.05 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant by heteropo... 17403997
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) by heteropolymeric DN... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolyme... 17403997
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5 mM A... 17403997
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant in presenc... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1800.0 nM 5.75 Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of ... 17403997
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant by heteropolymeric D... 17403997
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant by he... 17403997
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant by het... 17403997
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant in presence of 5 mM ... 17403997
Human immunodeficiency virus type 1 reverse transcriptase Kd = 4000.0 nM 5.4 Binding affinity to HIV1 reverse transcriptase 19596885
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant in pr... 17403997
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of HIV1 LAI reverse transcriptase 65R mutant by heteropolymeric DNA p... 17403997
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant in presence... 17403997
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of HIV1 LAI reverse transcriptase 65R mutant in presence of 5 mM ATP ... 17403997
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of HIV1 reverse transcriptase 184V mutant by heteropolymeric DNA poly... 17403997
Unchecked IC50 = 6400.0 nM 5.19 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant in pre... 17403997

Literature References

PubMed DOI Target Context # Activities
19188387 10.1128/aac.01000-08 Homo sapiens 43
17403997 10.1128/aac.00119-07 Unchecked 24
17403997 10.1128/aac.00119-07 Human immunodeficiency virus type 1 reverse transcriptase 4
19596885 10.1128/aac.00392-09 Human immunodeficiency virus type 1 reverse transcriptase 4
17876005 10.1128/aac.00687-07 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine