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Compound Detail

CHEMBL2367680

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

Basic Information

ChEMBL ID CHEMBL2367680
Phase Preclinical
Structure Type MOL
InChI Key WEYPXLMGPUDYTO-GWOFURMSSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.0
MW (Da)
2.69
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.81
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 C12H10BrCl2FN2O3
MW 400.03
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.77 4.385 17000.0 2
ADMET
CHEMBL612558
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 17000.0 nM 4.77 Compound was tested for antiviral activity against human cytomegalovirus (HCMV) ... 10882375
ADMET IC50 = 80000.0 nM 4.1 Compound was tested for inhibition activity of human oral carcinoma cell line (K... 10882375
HFF IC50 = 100000.0 nM 4.0 Compound was tested for visual cytotoxicity on human foreskin fibroblasts (HFF) ... 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