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Compound Detail

CHEMBL611857

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Nc1nnc(O)c2c1c(Cl)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611857
Phase Preclinical
Structure Type MOL
InChI Key SJIYHGBQUCNHKW-DXNVRMHDSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

316.7
MW (Da)
-1.02
ALogP
9
HBA
5
HBD
146.9
PSA (Ų)
0.47
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 C11H13ClN4O5
MW 316.70
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.73

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 6.7 6.7 200.0 1
HFF
CHEMBL614071
 IC50 6.7 6.02 200.0 3
L1210
CHEMBL386
 IC50 6.64 6.64 230.0 2
KB
CHEMBL398
 IC50 5.21 5.19 6100.0 2
ADMET
CHEMBL612558
 IC50 5.21 5.21 6100.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 200.0 nM 6.7 Tested for antiviral activity against human cytomegalovirus by plaque assay 8254613
HFF IC50 = 200.0 nM 6.7 Antiviral activity was determined by the HCMV plaque assay using HFF cells 9057866
L1210 IC50 = 230.0 nM 6.64 Tested for in vitro cell growth inhibition of L1210 cells 8254613
L1210 IC50 = 230.0 nM 6.64 The in vitro cytotoxicity against L1210 cells was evaluated 9057866
HFF IC50 = 2100.0 nM 5.68 Tested for cytotoxicity in human foreskin fibroblasts at time of HCMV plaque enu... 8254613
HFF IC50 = 2100.0 nM 5.68 Cytotoxicity in HFF cells was estimated by the visual scoring of cells affected ... 9057866
ADMET IC50 = 6100.0 nM 5.21 Tested for the inhibition of KB cell growth 8254613
KB IC50 = 6100.0 nM 5.21 Cytotoxicity in KB cells. 9057866
Human alphaherpesvirus 1 IC50 = 6800.0 nM 5.17 Tested for antiviral activity against Herpes simplex virus type-1 using plaque a... 8254613
KB IC50 = 6800.0 nM 5.17 Antiviral activity was estimated by HSV-1 ELISA method. 9057866

Literature References

PubMed DOI Target Context # Activities
9057866 10.1021/jm960631x HFF 3
8254613 10.1021/jm00076a011 Human betaherpesvirus 5 2
9057866 10.1021/jm960631x KB 2
8254613 10.1021/jm00076a011 Human alphaherpesvirus 1 1
8254613 10.1021/jm00076a011 HFF 1
8254613 10.1021/jm00076a011 ADMET 1
8254613 10.1021/jm00076a011 L1210 1
9057866 10.1021/jm960631x L1210 1

Data from ChEMBL 36 via Core Engine