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Compound Detail

CHEMBL344738

CF1743
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CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344738
Name CF1743
Phase Preclinical
Structure Type MOL
InChI Key MFGSDSRTGUVZQG-DFQSSKMNSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.03
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.59
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 C22H26N2O5
MW 398.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.73

Activity Summary

EC50 17 meas. best 10.0
IC50 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 10.0 9.76 0.1 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 10.0 9.274 0.1 15
Thymidine kinase
CHEMBL3308966
 IC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.35 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 0.1 nM 10.0 Evaluated for the anti-VZV activity, the concentration of compounds in uM requir... 11150169
Molecular identity unknown EC50 = 0.1 nM 10.0 Effective concentration required to reduce Varicella Zoster virus YS plaque form... 15993062
Human alphaherpesvirus 3 EC50 = 0.1 nM 10.0 Antiviral activity against Varicella-Zoster virus YS strain 16392824
Human alphaherpesvirus 3 EC50 = 0.1 nM 10.0 Antiviral activity against TK+ VZV YS in HEL cells after 5 days 18052321
Human alphaherpesvirus 3 EC50 = 0.1 nM 10.0 Antiviral activity against Varicella-Zoster virus (OKA) 15109620
Human alphaherpesvirus 3 EC50 = 0.2 nM 9.7 Antiviral activity against Varicella zoster virus assessed as inhibition of vira... 33894564
Human alphaherpesvirus 3 EC50 = 0.3 nM 9.52 Antiviral activity against Varicella-Zoster virus (YS) 15109620
Human alphaherpesvirus 3 EC50 = 0.3 nM 9.52 Evaluated for the anti-VZV activity, the concentration of compounds in uM requir... 11150169
Molecular identity unknown EC50 = 0.3 nM 9.52 Effective concentration required to reduce Varicella Zoster virus OKA plaque for... 15993062
Human alphaherpesvirus 3 EC50 = 0.3 nM 9.52 Antiviral activity against TK+ VZV OKA in HEL cells after 5 days 18052321
Human alphaherpesvirus 3 EC50 = 0.5 nM 9.3 Antiviral activity against Varicella Zoster virus YS infected in HEL cells asses... 19328697
Human alphaherpesvirus 3 EC50 = 0.6 nM 9.22 Antiviral activity against Varicella Zoster virus Oka infected in HEL cells asse... 19328697
Human alphaherpesvirus 3 EC50 = 1.0 nM 9.0 Antiviral activity against TK+ VZV YS in HEL cells assessed as reduction of viru... 17622128
Human alphaherpesvirus 3 EC50 = 3.0 nM 8.52 Antiviral activity against Varicella zoster virus OKA infected in HEL cells asse... 21332170
Human alphaherpesvirus 3 EC50 = 4.0 nM 8.4 Antiviral activity against TK+ VZV OKA in HEL cells assessed as reduction of vir... 17622128
Human alphaherpesvirus 3 EC50 = 4.0 nM 8.4 Antiviral activity against Varicella zoster virus YS infected in HEL cells asses... 21332170
Human alphaherpesvirus 3 EC50 = 9.7 nM 8.01 Antiviral activity against Varicella zoster virus OKA infected human HEL cells a... 19833513
Thymidine kinase IC50 = 3300.0 nM 5.48 Displacement of [CH3-3H]deoxythymidine from Varicella zoster virus recombinant t... 19833513
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of Varicella Zoster virus thymidine kinase-mediated [3H]thymidine pho... 19328697
Unchecked IC50 = 4900.0 nM 5.31 Inhibition of VZV-TK catalyzed dThd phosphorylation 18052321

Literature References

PubMed DOI Target Context # Activities
11150169 10.1021/jm000210m Human alphaherpesvirus 3 6
19833513 10.1016/j.bmcl.2009.09.116 Thymidine kinase 4
15993062 10.1016/j.bmcl.2005.05.071 Molecular identity unknown 4
17622128 10.1021/jm070210n Human alphaherpesvirus 3 4
18052321 10.1021/jm070357e Human alphaherpesvirus 3 4
16392824 10.1021/jm050867d Human alphaherpesvirus 3 3
15109620 10.1016/j.bmcl.2004.03.029 Human alphaherpesvirus 3 3
16392824 10.1021/jm050867d HEL 2
19833513 10.1016/j.bmcl.2009.09.116 Human alphaherpesvirus 3 2
19328697 10.1016/j.bmc.2009.03.022 HEL 2
19328697 10.1016/j.bmc.2009.03.022 Human alphaherpesvirus 3 2
21332170 10.1021/jm101624e Human alphaherpesvirus 3 2
18052321 10.1021/jm070357e HEL 2
17622128 10.1021/jm070210n HEL 2
17622128 10.1021/jm070210n Human betaherpesvirus 5 2
16392824 10.1021/jm050867d Human betaherpesvirus 5 2
21332170 10.1021/jm101624e HEL 2
24177359 10.1016/j.ejmech.2013.09.047 Human alphaherpesvirus 1 2
15109620 10.1016/j.bmcl.2004.03.029 HeLa 2
33894564 10.1016/j.ejmech.2021.113467 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine