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Compound Detail

CHEMBL2367681

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F[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367681
Phase Preclinical
Structure Type MOL
InChI Key AMIOGXMMVRZQMW-ZFFYZDHPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.8
MW (Da)
7.03
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22Cl3FN2O3
MW 535.83
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.64 4.64 23000.0 1
ADMET
CHEMBL612558
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 23000.0 nM 4.64 Compound was tested for antiviral activity against human cytomegalovirus (HCMV) ... 10882375
ADMET IC50 = 100000.0 nM 4.0 Compound was tested for inhibition activity of human oral carcinoma cell line (K... 10882375

Literature References

PubMed DOI Target Context # Activities
10882375 10.1021/jm990219s HFF 2
10882375 10.1021/jm990219s Human alphaherpesvirus 1 1
10882375 10.1021/jm990219s ADMET 1

Data from ChEMBL 36 via Core Engine