Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL223160

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223160
Phase Preclinical
Structure Type MOL
InChI Key PDHWTDJKKJYOGD-UHFFFAOYSA-N
14
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
0.13
ALogP
8
HBA
4
HBD
148.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N6O4P
MW 328.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.94

Activity Summary

EC50 26 meas. best 7.0
IC50 2 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.0 5.91 100.0 5
SiHa
CHEMBL612542
 EC50 6.54 5.7267 290.0 6
Human betaherpesvirus 5
CHEMBL371
 EC50 6.4 6.4 400.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.1 6.1 800.0 1
ADMET
CHEMBL612558
 EC50 5.86 5.43 1380.0 5
Ca-Ski
CHEMBL1075403
 EC50 5.85 5.85 1410.0 1
SCC-4
CHEMBL1075570
 EC50 5.84 5.84 1430.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.4 5.4 4000.0 1
HeLa
CHEMBL399
 EC50 5.16 5.16 6930.0 1
HT-3
CHEMBL1075470
 EC50 5.15 5.15 7040.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.1 5.1 7900.0 1
ME-180
CHEMBL1075499
 EC50 5.08 5.08 8320.0 1
SCC-9
CHEMBL1075571
 EC50 5.0 5.0 10100.0 1
ADMET
CHEMBL612558
 IC50 4.99 4.99 10200.0 1
Cowpox virus
CHEMBL612672
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 100.0 nM 7.0 Antiviral activity against Epstein-Barr virus p3hr-1 infected in human daudi cel... 18852272
SiHa EC50 = 290.0 nM 6.54 Antiproliferative activity against HPV-transformed human SiHa cells after 7 days... 19398642
Human betaherpesvirus 5 EC50 = 400.0 nM 6.4 Antiviral activity against Human cytomegalovirus AD169 infected in HFF cells by ... 18852272
Human alphaherpesvirus 3 EC50 = 800.0 nM 6.1 Antiviral activity against Varicella zoster virus Ellen infected in HFF cells by... 18852272
NON-PROTEIN TARGET EC50 = 1000.0 nM 6.0 Antiviral activity against Human herpesvirus 6A GS infected in human HSB-2 cells 18852272
NON-PROTEIN TARGET EC50 = 1330.0 nM 5.88 Antiproliferative activity against HPV-transformed human C4I cells after 7 days ... 19398642
ADMET EC50 = 1380.0 nM 5.86 Antiproliferative activity against human CK after 7 days by SRB assay 19398642
Ca-Ski EC50 = 1410.0 nM 5.85 Antiproliferative activity against HPV-transformed human CaSki cells after 7 day... 19398642
SCC-4 EC50 = 1430.0 nM 5.84 Antiproliferative activity against HPV-non-transformed human SCC4 cells after 7 ... 19398642
SiHa EC50 = 1500.0 nM 5.82 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
SiHa EC50 = 1860.0 nM 5.73 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
ADMET EC50 = 2300.0 nM 5.64 Antiproliferative activity against NHBE cells after 7 days by SRB assay 19398642
SiHa EC50 = 2300.0 nM 5.64 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
SiHa EC50 = 2650.0 nM 5.58 Inhibition of DNA synthesis in HPV-transformed human SiHa cells assessed as decr... 19398642
NON-PROTEIN TARGET EC50 = 3310.0 nM 5.48 Antiproliferative activity against HPV-transformed human MS751 cells after 7 day... 19398642
ADMET EC50 = 3700.0 nM 5.43 Antiproliferative activity against human PHK after 7 days by SRB assay 19398642
Human alphaherpesvirus 1 EC50 = 4000.0 nM 5.4 Antiviral activity against herpes simplex virus 1 E-377 infected in HFF cells by... 18852272
ADMET EC50 = 4820.0 nM 5.32 Antiproliferative activity against human lung fibroblast after 7 days by SRB ass... 19398642
NON-PROTEIN TARGET EC50 = 6400.0 nM 5.19 Antiviral activity against Human herpesvirus 6B Z29 infected in human MOLT-3 cel... 18852272
HeLa EC50 = 6930.0 nM 5.16 Antiproliferative activity against HPV-transformed human HeLa cells after 7 days... 19398642

Literature References

PubMed DOI Target Context # Activities
19398642 10.1128/aac.00103-09 ADMET 13
19398642 10.1128/aac.00103-09 SiHa 9
18852272 10.1128/aac.00918-08 Unchecked 8
18852272 10.1128/aac.00918-08 NON-PROTEIN TARGET 5
18852272 10.1128/aac.00918-08 HFF 2
19398642 10.1128/aac.00103-09 NON-PROTEIN TARGET 2
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 2 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 1 1
18852272 10.1128/aac.00918-08 MOLT-3 1
18852272 10.1128/aac.00918-08 Daudi 1
17341060 10.1021/jm061445m ADMET 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 3 1
19398642 10.1128/aac.00103-09 Ca-Ski 1
19398642 10.1128/aac.00103-09 HeLa 1
18852272 10.1128/aac.00918-08 Human betaherpesvirus 5 1
19398642 10.1128/aac.00103-09 ME-180 1
19398642 10.1128/aac.00103-09 HT-3 1
19398642 10.1128/aac.00103-09 SCC-4 1
19398642 10.1128/aac.00103-09 SCC-9 1
19112024 10.1016/j.bmc.2008.11.075 Cowpox virus 1

Data from ChEMBL 36 via Core Engine