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Compound Detail

CHEMBL473686

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N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473686
Phase Preclinical
Structure Type MOL
InChI Key PZUDKLUTQZCRLE-IQEPQDSISA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
-0.53
ALogP
8
HBA
3
HBD
130.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12FN5O3
MW 293.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 7.6 6.8 25.0 2
Simplexvirus
CHEMBL613316
 IC50 6.33 6.33 470.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.19 5.19 6500.0 1
HFF
CHEMBL614071
 IC50 5.17 5.17 6800.0 1
KB
CHEMBL398
 IC50 5.06 5.06 8800.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.92 4.92 12000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.48 4.48 33000.0 1
L1210
CHEMBL386
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 25.0 nM 7.6 Antiviral activity against Human cytomegalovirus 19112024
Simplexvirus IC50 = 470.0 nM 6.33 Antiviral activity against Herpes simplex virus 19112024
Human betaherpesvirus 5 IC50 = 1000.0 nM 6.0 antiviral activity in Human cytomegalovirus by plaque assay (HCMV) 7562946
Human alphaherpesvirus 1 IC50 = 6500.0 nM 5.19 Antiviral activity in Herpes simplex virus-1 assayed by ELISA in quadruplicate w... 7562946
HFF IC50 = 6800.0 nM 5.17 Visual cytotoxicity scored on HFF cells at time of HCMV plaque enumeration 7562946
KB IC50 = 8800.0 nM 5.06 cell growth inhibition was determined in KB cells in quadruplicate assays 7562946
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 12000.0 nM 4.92 antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase ac... 7562946
CCRF-CEM IC50 = 33000.0 nM 4.48 Visual cytotoxicity scored on CEM cells at time of HCMV plaque enumeration 7562946
L1210 IC50 = 39000.0 nM 4.41 antiproliferative activity in L1210 Murine Leukemia in vitro expressed as concen... 7562946

Literature References

PubMed DOI Target Context # Activities
7562946 10.1021/jm00020a026 L1210 2
7562946 10.1021/jm00020a026 Human betaherpesvirus 5 2
7562946 10.1021/jm00020a026 Human immunodeficiency virus type 1 reverse transcriptase 1
7562946 10.1021/jm00020a026 Human alphaherpesvirus 1 1
7562946 10.1021/jm00020a026 HFF 1
7562946 10.1021/jm00020a026 KB 1
7562946 10.1021/jm00020a026 CCRF-CEM 1
19112024 10.1016/j.bmc.2008.11.075 Simplexvirus 1
19112024 10.1016/j.bmc.2008.11.075 Human betaherpesvirus 5 1

Data from ChEMBL 36 via Core Engine