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Compound Detail

CHEMBL610950

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OC[C@H]1OC(n2c(Cl)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610950
Phase Preclinical
Structure Type MOL
InChI Key MLXHGDJUQQDYMN-CBNXCZCTSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
2.76
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.61
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 C16H13Cl3N2O4
MW 403.65
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.49

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 IC50 5.7 5.7 2000.0 1
HFF
CHEMBL614071
 IC50 5.7 5.5667 2000.0 3
KB
CHEMBL398
 IC50 4.72 4.72 19000.0 1
ADMET
CHEMBL612558
 IC50 4.72 4.72 19000.0 1
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.58 4.58 26000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 2000.0 nM 5.7 Antiviral activity against towne strain HCMV was determined by plaque reduction ... 10882370
Human betaherpesvirus 5 IC50 = 2000.0 nM 5.7 Concentration required to inhibit plaque formation in human cytomegalovirus cult... 15509173
HFF IC50 = 3200.0 nM 5.5 Visual cytotoxicity against stationary human foreskin fibroblasts (HFF) cells at... 10882370
HFF IC50 = 3200.0 nM 5.5 Concentration required to inhibit stationary human HFF cell line growth was dete... 15509173
ADMET IC50 = 19000.0 nM 4.72 Compound was tested for the inhibition of KB cell growth in quadruplicate wells 10882370
KB IC50 = 19000.0 nM 4.72 Concentration required to inhibit KB cell line growth was determined by crystal ... 15509173
Human alphaherpesvirus 1 IC50 = 26000.0 nM 4.58 Antiviral activity against HSV-1 (herpes simplex virus), determined by ELISA in ... 10882370
Human alphaherpesvirus 1 IC50 = 26000.0 nM 4.58 Inhibitory activity against herpes simplex virus type-1 cultures was determined ... 15509173

Literature References

PubMed DOI Target Context # Activities
10882370 10.1021/jm990290y HFF 3
10882370 10.1021/jm990290y Human alphaherpesvirus 1 1
10882370 10.1021/jm990290y ADMET 1
15509173 10.1021/jm040016q Human betaherpesvirus 5 1
15509173 10.1021/jm040016q Human alphaherpesvirus 1 1
15509173 10.1021/jm040016q HFF 1
15509173 10.1021/jm040016q KB 1

Data from ChEMBL 36 via Core Engine