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Compound Detail

CHEMBL513232

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OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513232
Phase Preclinical
Structure Type MOL
InChI Key BSDCIRGNJKZPFV-GWOFURMSSA-N

Known Names

UMJD-853
2
Targets
69
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

353.6
MW (Da)
1.61
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.76
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 C12H11Cl3N2O4
MW 353.59
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.45

Activity Summary

IC50 69 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 5.75 5.5027 1800.0 15
HFF
CHEMBL614071
 IC50 5.55 5.5417 2800.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 IC50 = 1800.0 nM 5.75 Compounds was evaluated for the Antiviral activity against the AD169 strain of H... 9575044
Human betaherpesvirus 5 IC50 = 2600.0 nM 5.58 Compound was evaluated for the Antiviral activity against the AD169 strain of HC... 9575044
Human betaherpesvirus 5 IC50 = 2800.0 nM 5.55 Antiviral activity against human cytomegalovirus (HCMV) in plaque reduction assa... 8784445
HFF IC50 = 2800.0 nM 5.55 Compound was tested for antiviral activity against Towne strain of HCMV in a pla... 10882374
Human betaherpesvirus 5 IC50 = 2800.0 nM 5.55 In vitro antiviral activity against HCMV (Towne strain) in HFF (human fibroblast... 9057865
HFF IC50 = 2900.0 nM 5.54 Compound was tested for antiviral activity against human cytomegalovirus (HCMV) ... 10882375
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Inhibitory concentration required against human cytomegalovirus (HCMV) expressed... 15509174
HFF IC50 = 2900.0 nM 5.54 Inhibitory concentration required against human cytomegalovirus (HCMV) expressed... 15509176
HFF IC50 = 2900.0 nM 5.54 Inhibitory concentration required against human cytomegalovirus (HCMV) expressed... 15509175
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Concentration required to inhibit plaque formation in human cytomegalovirus cult... 15509173
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Concentration required for 50% inhibition of HCMV replication was measured using... 9057868
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus 9575044
HFF IC50 = 2900.0 nM 5.54 Antiviral activity against HCMV was determined by plaque reduction assay using H... 10882372
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Antiviral activity against HCMV using plaque reduction assay 12672244
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Antiviral activity against human cytomegalovirus (HCM virus) in plaque assay 8632412
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Compound was evaluated for the antiviral activity against HCMV determined by usi... 7562945
HFF IC50 = 2900.0 nM 5.54 Antiviral activity against towne strain HCMV was determined by plaque reduction ... 10882370
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Antiviral activity against human cytomegalovirus (HCMV) by plaque reduction assa... 9548815
Human betaherpesvirus 5 IC50 = 2900.0 nM 5.54 Concentration required for 50% inhibition of HCMV replication was measured using... 9057867
Human betaherpesvirus 5 IC50 = 3200.0 nM 5.5 Antiviral activity against Human cytomegalovirus 19112024

Literature References

PubMed DOI Target Context # Activities
9575044 10.1021/jm970545c Human betaherpesvirus 5 6
10882375 10.1021/jm990219s HFF 3
10882372 10.1021/jm990320x HFF 3
10882374 10.1021/jm990195p HFF 3
10882370 10.1021/jm990290y HFF 3
15509176 10.1021/jm0400606 ADMET 2
15509175 10.1021/jm040032n ADMET 2
9057868 10.1021/jm960462g Human betaherpesvirus 5 2
8632412 10.1021/jm950556a Human betaherpesvirus 5 2
9057865 10.1021/jm9604888 L1210 2
9057867 10.1021/jm960533b Human betaherpesvirus 5 2
8784445 10.1021/jm960157v Human betaherpesvirus 5 2
10882372 10.1021/jm990320x ADMET 2
15509176 10.1021/jm0400606 HFF 2
9057865 10.1021/jm9604888 Human betaherpesvirus 5 2
7562945 10.1021/jm00020a025 Human betaherpesvirus 5 2
15509175 10.1021/jm040032n HFF 2
10882370 10.1021/jm990290y ADMET 1
8784445 10.1021/jm960157v Human alphaherpesvirus 1 1
9548815 10.1021/jm970559i Human betaherpesvirus 5 1

Data from ChEMBL 36 via Core Engine