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Compound Detail

CHEMBL372283

CARBOVIR
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Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372283
Name CARBOVIR
Phase Preclinical
Structure Type MOL
InChI Key XSSYCIGJYCVRRK-RQJHMYQMSA-N
9
Targets
17
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
-0.19
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13N5O2
MW 247.26
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.75

Activity Summary

EC50 16 meas. best 7.52
IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.52 6.336 30.0 5
Human immunodeficiency virus
CHEMBL613758
 EC50 7.37 7.37 43.0 1
PBMC
CHEMBL613107
 EC50 6.26 6.26 550.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.64 5.64 2300.0 2
MT4
CHEMBL388
 IC50 5.34 5.34 4600.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.3 5.2 5000.0 2
Moloney murine sarcoma virus
CHEMBL613501
 EC50 5.22 5.22 6000.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.0 4.99 10000.0 2
Oryctolagus cuniculus
CHEMBL374
 EC50 4.89 4.595 13000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 173.08 ng.hr.mL-1 Cercopithecidae
AUC 98.9 ng.hr.mL-1 Cercopithecidae
CL - mL.min-1.kg-1 Cercopithecidae
Cmax 0.1 hr Cercopithecidae
T1/2 - hr Cercopithecidae
T1/2 6.0 hr Cercopithecidae
Tmax 4.7 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration against human immunodeficiency virus type 1 in PBL cells 15887959
Human immunodeficiency virus EC50 = 43.0 nM 7.37 Antiviral activity against HIV in human PBM cells by RNA replicon assay 19433343
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against lamivudine-resistant HIV1 M184V mutant in human PBMC ... 17373782
PBMC EC50 = 550.0 nM 6.26 In vitro effective concentration against HIV-1 in human peripheral blood mononuc... 15916425
Human immunodeficiency virus 1 EC50 = 870.0 nM 6.06 Antiviral activity against HIV1 xxBRU in human PBM cells by RT assay 17373782
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Effective concentration against human immunodeficiency virus type 1 in CEM cells 15887959
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Effective concentration against human immunodeficiency virus type 1 in CEM cells 15887959
Human immunodeficiency virus 2 EC50 = 2300.0 nM 5.64 Effective concentration against human immunodeficiency virus type 2 (ROD) in CEM... 15887959
Human immunodeficiency virus 2 EC50 = 2300.0 nM 5.64 Effective concentration against human immunodeficiency virus type 2 in CEM cells 15887959
MT4 IC50 = 4600.0 nM 5.34 In vitro effective concentration against HIV-1 in MT-4 cells 15916425
Human alphaherpesvirus 1 EC50 = 5000.0 nM 5.3 Effective concentration against thymidine kinase competent herpes simplex virus ... 15887959
Moloney murine sarcoma virus EC50 = 6000.0 nM 5.22 Effective concentration against murine moloney sarcoma virus in C3H/3T3 cells 15887959
Human alphaherpesvirus 1 EC50 = 8000.0 nM 5.1 Effective concentration against thymidine kinase competent herpes simplex virus ... 15887959
Hepatitis B virus EC50 = 10000.0 nM 5.0 Effective concentration againstHBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 10500.0 nM 4.98 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Oryctolagus cuniculus EC50 = 13000.0 nM 4.89 Effective concentration against thymidine kinase deficient herpes simplex virus ... 15887959
Oryctolagus cuniculus EC50 = 50000.0 nM 4.3 Effective concentration against thymidine kinase deficient herpes simplex virus ... 15887959

Literature References

PubMed DOI Target Context # Activities
15887959 10.1021/jm0491400 ADMET 7
17373782 10.1021/jm061304k Human immunodeficiency virus 1 4
15887959 10.1021/jm0491400 Human immunodeficiency virus 1 4
15887959 10.1021/jm0491400 Human immunodeficiency virus 2 3
15887959 10.1021/jm0491400 CCRF-CEM 2
19433343 10.1016/j.ejmech.2009.04.003 Human immunodeficiency virus 2
19433343 10.1016/j.ejmech.2009.04.003 Hepatitis C virus 2
15887959 10.1021/jm0491400 Hepatitis B virus 2
15887959 10.1021/jm0491400 Oryctolagus cuniculus 2
15887959 10.1021/jm0491400 Human alphaherpesvirus 1 2
15887959 10.1021/jm0491400 HepG2 2
2296018 10.1021/jm00163a004 CCRF-CEM 2
2296018 10.1021/jm00163a004 MT2 2
15887959 10.1021/jm0491400 HEL 1
2296018 10.1021/jm00163a004 P388 1
15887959 10.1021/jm0491400 Moloney murine sarcoma virus 1
15887959 10.1021/jm0491400 C3H/3T3 1
19433343 10.1016/j.ejmech.2009.04.003 Vero 1
15916425 10.1021/jm050096d MT4 1
17373782 10.1021/jm061304k Unchecked 1

Data from ChEMBL 36 via Core Engine