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Compound Detail

CHEMBL61733

PMEDAP
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Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61733
Name PMEDAP
Phase Preclinical
Structure Type MOL
InChI Key XHXFQGAZAVKMFF-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
-0.86
ALogP
8
HBA
4
HBD
162.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H13N6O4P
MW 288.20
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.65

Activity Summary

EC50 15 meas. best 6.7
IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.7 5.4975 200.0 4
Human betaherpesvirus 5
CHEMBL371
 EC50 6.09 5.1725 820.0 8
MT4
CHEMBL388
 IC50 6.0 6.0 1000.0 1
ADMET
CHEMBL612558
 IC50 5.76 5.76 1730.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.54 5.54 2900.0 1
Camelpox virus
CHEMBL613332
 EC50 4.2 4.115 63700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 200.0 nM 6.7 Antiviral activity against Murine cytomegalovirus Smith infected in HFF cells by... 18852272
Human betaherpesvirus 5 EC50 = 820.0 nM 6.09 Antiviral activity against HPMPA-resistant HCMV AD169 clone 2 mutant infected in... 19226140
MT4 IC50 = 1000.0 nM 6.0 The compound was evaluated for its ability to Inhibit HIV replication in MT-4 ce... -
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiviral activity against Epstein-Barr virus p3hr-1 infected in human daudi cel... 18852272
ADMET IC50 = 1730.0 nM 5.76 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
Human betaherpesvirus 5 EC50 = 1900.0 nM 5.72 Antiviral activity against ganciclovir-resistant HCMV AD169 clone 4 infected in ... 19226140
Human alphaherpesvirus 3 EC50 = 2900.0 nM 5.54 Antiviral activity against Varicella zoster virus Ellen infected in HFF cells by... 18852272
Human betaherpesvirus 5 EC50 = 3500.0 nM 5.46 Antiviral activity against cidofovir HCMV AD169 clone 5 infected in human HEL ce... 19226140
Human betaherpesvirus 5 EC50 = 7700.0 nM 5.11 Antiviral activity against wild type HCMV Davis infected in HEL cells assessed a... 19226140
Human betaherpesvirus 5 EC50 = 8400.0 nM 5.08 Antiviral activity against wild type HCMV AD169 infected in HEL cells assessed a... 19226140
Human betaherpesvirus 5 EC50 = 13000.0 nM 4.89 Antiviral activity against Human cytomegalovirus AD169 infected in HFF cells by ... 18852272
NON-PROTEIN TARGET EC50 = 15000.0 nM 4.82 Antiviral activity against Human herpesvirus 6A GS infected in human HSB-2 cells 18852272
Human betaherpesvirus 5 EC50 = 25000.0 nM 4.6 Antiviral activity against foscarnet-resistant HCMV AD169 clone C infected in HE... 19226140
NON-PROTEIN TARGET EC50 = 28000.0 nM 4.55 Antiviral activity against Human herpesvirus 6B Z29 infected in human MOLT-3 cel... 18852272
Human betaherpesvirus 5 EC50 = 37000.0 nM 4.43 Antiviral activity against PMEDAP-resistant HCMV AD169 clone 4 infected in HEL c... 19226140
Camelpox virus EC50 = 63700.0 nM 4.2 Antiviral activity against Camelpox virus CML14 infected in human PHK assessed a... 17893157
Camelpox virus EC50 = 93000.0 nM 4.03 Antiviral activity against Camelpox virus CML1 infected in human PHK assessed as... 17893157

Literature References

PubMed DOI Target Context # Activities
18852272 10.1128/aac.00918-08 Unchecked 8
19226140 10.1021/jm8014662 Human betaherpesvirus 5 8
18707089 10.1021/jm800050t Human betaherpesvirus 5 8
18852272 10.1128/aac.00918-08 NON-PROTEIN TARGET 5
10377214 10.1021/jm9811256 Human herpesvirus 3 deoxypyrimidine kinase 4
17893157 10.1128/aac.00838-07 Camelpox virus 4
17893157 10.1128/aac.00838-07 Unchecked 4
17893157 10.1128/aac.00838-07 ADMET 4
10377214 10.1021/jm9811256 Human alphaherpesvirus 1 3
18852272 10.1128/aac.00918-08 HFF 2
10377214 10.1021/jm9811256 Cytomegalovirus 2
10377214 10.1021/jm9811256 Unchecked 2
10377214 10.1021/jm9811256 Human alphaherpesvirus 2 2
17341060 10.1021/jm061445m ADMET 1
- 10.1016/S0960-894X(01)80206-7 MT4 1
10377214 10.1021/jm9811256 Human immunodeficiency virus 1 1
10377214 10.1021/jm9811256 Vaccinia virus 1
10377214 10.1021/jm9811256 Thymidine kinase 1
18852272 10.1128/aac.00918-08 Human betaherpesvirus 5 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine