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Compound Detail

CHEMBL494759

(S)-DHPA
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Nc1ncnc2c1ncn2C[C@H](O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494759
Name (S)-DHPA
Phase Preclinical
Structure Type MOL
InChI Key GSLQFBVNOFBPRJ-YFKPBYRVSA-N
10
Targets
20
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
-1.24
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H11N5O2
MW 209.21
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.35

Activity Summary

EC50 14 meas. best 5.22
IC50 5 meas. best 6.55
Ki 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2664
 IC50 6.55 6.55 280.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 5.22 5.22 6000.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.07 5.07 8500.0 1
Vesicular stomatitis virus
CHEMBL613739
 EC50 4.66 4.66 22000.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.54 4.54 29000.0 1
Vaccinia virus
CHEMBL613493
 IC50 4.47 4.47 34000.0 1
Variola virus
CHEMBL613494
 IC50 4.39 4.39 41000.0 1
Vero
CHEMBL391
 EC50 4.35 4.35 45000.0 1
Cowpox virus
CHEMBL612672
 IC50 4.31 4.31 49000.0 1
Monkeypox virus
CHEMBL613120
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase IC50 = 280.0 nM 6.55 Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase -
Respiratory syncytial virus EC50 = 6000.0 nM 5.22 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 22459876
Adenosine receptor A2a Ki = 8500.0 nM 5.07 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Vesicular stomatitis virus EC50 = 22000.0 nM 4.66 Antiviral activity against Vesicular stomatitis virus infected in HeLa cells ass... 22459876
Coxsackievirus B4 EC50 = 29000.0 nM 4.54 Antiviral activity against Coxsackie virus B4 infected in human HeLa cells asses... 22459876
Vaccinia virus IC50 = 34000.0 nM 4.47 Inhibitory concentration required against vaccinia virus in Vero cell culture 15149706
Variola virus IC50 = 41000.0 nM 4.39 Inhibitory concentration required against replication of small pox virus (strain... 15149706
Vero EC50 = 45000.0 nM 4.35 Effective concentration required to inhibit reovirus-induced cytopathicity by 50... 11495586
Cowpox virus IC50 = 49000.0 nM 4.31 Inhibitory concentration required against Cowpox virus in Vero cell culture 15149706
Monkeypox virus IC50 = 54000.0 nM 4.27 Inhibitory concentration required against Monkeypox virus in Vero cell culture 15149706

Literature References

PubMed DOI Target Context # Activities
3973900 10.1021/jm00381a004 Vesicular stomatitis virus 20
1315394 10.1021/jm00086a015 E6SM 11
- 10.1016/S0960-894X(01)80538-2 E6SM 7
- 10.1016/S0960-894X(01)80538-2 Vero 6
3950905 10.1021/jm00152a007 Vero 6
3973900 10.1021/jm00381a004 Oryctolagus cuniculus 6
3950905 10.1021/jm00152a007 ADMET 5
9171871 10.1021/jm960828p Vero 5
20034711 10.1016/j.ejmech.2009.12.002 Vero 5
11495586 10.1021/jm0108350 Vero 5
- 10.1016/S0960-894X(01)80538-2 HeLa 4
2540332 10.1021/jm00125a024 HeLa 4
3950905 10.1021/jm00152a007 HeLa 4
11495586 10.1021/jm0108350 HeLa 4
2754698 10.1021/jm00128a011 HeLa 4
20971531 10.1016/j.ejmech.2010.09.065 Coxsackievirus B4 3
3950905 10.1021/jm00152a007 WI-38 3
9171871 10.1021/jm960828p Human alphaherpesvirus 1 3
2540332 10.1021/jm00125a024 Vero 3
20034711 10.1016/j.ejmech.2009.12.002 HeLa 3

Data from ChEMBL 36 via Core Engine