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Compound Detail

CHEMBL2092812

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Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092812
Phase Preclinical
Structure Type MOL
InChI Key ATWFHNRKSLRLLA-VXQZZKJKSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.1
MW (Da)
-1.32
ALogP
8
HBA
5
HBD
146.6
PSA (Ų)
0.45
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 C11H13BrN4O5
MW 361.15
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.73

Activity Summary

IC50 5 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 5.57 5.035 2700.0 2
KB
CHEMBL398
 IC50 4.82 4.76 15000.0 2
L1210
CHEMBL386
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 2700.0 nM 5.57 Antiviral activity was determined by the HCMV plaque assay using HFF cells 9057866
KB IC50 = 15000.0 nM 4.82 Cytotoxicity in KB cells. 9057866
L1210 IC50 = 18000.0 nM 4.75 The in vitro cytotoxicity against L1210 cells was evaluated 9057866
KB IC50 = 20000.0 nM 4.7 Antiviral activity was estimated by HSV-1 ELISA method. 9057866
HFF IC50 = 32000.0 nM 4.5 Cytotoxicity in HFF cells was estimated by the visual scoring of cells affected ... 9057866

Literature References

PubMed DOI Target Context # Activities
9057866 10.1021/jm960631x HFF 3
9057866 10.1021/jm960631x KB 2
9057866 10.1021/jm960631x L1210 1

Data from ChEMBL 36 via Core Engine