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Compound Detail

CHEMBL223737

GS-438
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Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223737
Name GS-438
Phase Preclinical
Structure Type MOL
InChI Key NZVORGQIEFTOQZ-UHFFFAOYSA-N

Known Names

9-((2-phosphonylmethoxy)ethyl)guanine Gs-438 J291.906K
17
Targets
32
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

289.2
MW (Da)
-1.15
ALogP
7
HBA
4
HBD
156.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Achiral

Extended Properties

Molecular Formula C8H12N5O5P
MW 289.19
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.43

Activity Summary

EC50 26 meas. best 6.8
IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MRC5
CHEMBL614181
 IC50 7.05 7.05 90.0 1
Human betaherpesvirus 5
CHEMBL371
 IC50 7.05 7.05 90.0 1
SCC-4
CHEMBL1075570
 EC50 6.8 6.8 160.0 1
MT4
CHEMBL388
 EC50 6.72 6.71 190.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.7 6.7 200.0 1
CCRF-CEM
CHEMBL382
 EC50 6.7 6.7 200.0 1
SiHa
CHEMBL612542
 EC50 6.68 5.5 210.0 7
ADMET
CHEMBL612558
 EC50 6.54 6.1925 290.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.33 5.94 470.0 2
ADMET
CHEMBL612558
 IC50 6.24 6.24 570.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 5.96 5.96 1100.0 1
Vero
CHEMBL391
 IC50 5.96 5.96 1100.0 1
HT-3
CHEMBL1075470
 EC50 5.71 5.71 1930.0 1
HeLa
CHEMBL399
 EC50 5.67 5.67 2160.0 1
ME-180
CHEMBL1075499
 EC50 5.59 5.59 2570.0 1
Camelpox virus
CHEMBL613332
 EC50 5.54 5.41 2900.0 4
SCC-9
CHEMBL1075571
 EC50 5.5 5.5 3150.0 1
Ca-Ski
CHEMBL1075403
 EC50 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MRC5 IC50 = 90.0 nM 7.05 In vitro antiherpesvirus activity against MRC-5 cells infected with HCMV (AD-169... 1323678
Human betaherpesvirus 5 IC50 = 90.0 nM 7.05 Tested in vitro against HCMV AD-169 strain in MRC-5 cells 8410987
SCC-4 EC50 = 160.0 nM 6.8 Antiproliferative activity against HPV-non-transformed human SCC4 cells after 7 ... 19398642
MT4 EC50 = 190.0 nM 6.72 Protection of MT-4 cells against the cytopathic effect of HIV-1 (4 days) 7562935
CCRF-CEM EC50 = 200.0 nM 6.7 In vitro anti -HIV activity tested against CEM cells infected with HIV by XTT as... 1323678
MT4 EC50 = 200.0 nM 6.7 Protection of MT-4 cells against the cytopathic effect of HIV-2 (8 days) 7562935
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 Tested in vitro against human immunodeficiency virus (HIV) infected CEM cells us... 8410987
SiHa EC50 = 210.0 nM 6.68 Antiproliferative activity against HPV-transformed human SiHa cells after 7 days... 19398642
ADMET EC50 = 290.0 nM 6.54 Antiproliferative activity against human lung fibroblast after 7 days by SRB ass... 19398642
NON-PROTEIN TARGET EC50 = 470.0 nM 6.33 Antiproliferative activity against HPV-transformed human C4I cells after 7 days ... 19398642
ADMET EC50 = 550.0 nM 6.26 Antiproliferative activity against human PHK after 7 days by SRB assay 19398642
ADMET IC50 = 570.0 nM 6.24 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
ADMET EC50 = 670.0 nM 6.17 Antiproliferative activity against NHBE cells after 7 days by SRB assay 19398642
Vero IC50 = 1100.0 nM 5.96 In vitro antiherpesvirus activity against vero cells infected with HSV-2(G strai... 1323678
Human alphaherpesvirus 2 IC50 = 1100.0 nM 5.96 Tested in vitro against HSV 2 G strain in vero cells 8410987
ADMET EC50 = 1580.0 nM 5.8 Antiproliferative activity against PHF after 7 days by SRB assay 19398642
HT-3 EC50 = 1930.0 nM 5.71 Antiproliferative activity against HPV-non-transformed human HT3 cells after 7 d... 19398642
HeLa EC50 = 2160.0 nM 5.67 Antiproliferative activity against HPV-transformed human HeLa cells after 7 days... 19398642
ME-180 EC50 = 2570.0 nM 5.59 Antiproliferative activity against HPV-transformed human ME180 cells after 7 day... 19398642
SiHa EC50 = 2580.0 nM 5.59 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642

Literature References

PubMed DOI Target Context # Activities
19398642 10.1128/aac.00103-09 SiHa 7
19398642 10.1128/aac.00103-09 ADMET 5
17893157 10.1128/aac.00838-07 ADMET 4
17893157 10.1128/aac.00838-07 Camelpox virus 4
17893157 10.1128/aac.00838-07 Unchecked 4
1648622 10.1021/jm00111a052 Vero 3
1323678 10.1021/jm00094a005 CCRF-CEM 3
7562935 10.1021/jm00020a015 MT4 3
2157012 10.1021/jm00166a019 Bos taurus 2
10377214 10.1021/jm9811256 Human immunodeficiency virus 2 2
1323678 10.1021/jm00094a005 MRC5 2
7562935 10.1021/jm00020a015 Unchecked 2
2157012 10.1021/jm00166a019 Human alphaherpesvirus 1 2
10462545 10.1124/mol.56.3.570 Solute carrier family 22 member 6 2
1323678 10.1021/jm00094a005 Vero 2
19398642 10.1128/aac.00103-09 NON-PROTEIN TARGET 2
8410987 10.1021/jm00071a003 Human alphaherpesvirus 2 2
8410987 10.1021/jm00071a003 Human betaherpesvirus 5 2
27933957 10.1021/acs.jmedchem.6b00659 ADMET 2
8410987 10.1021/jm00071a003 CCRF-CEM 2

Data from ChEMBL 36 via Core Engine