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Compound Detail

CHEMBL3142823

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NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2I)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142823
Phase Preclinical
Structure Type MOL
InChI Key OOZJUZZEMXCESE-ADVRJHOBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.2
MW (Da)
-0.83
ALogP
8
HBA
4
HBD
149.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14IN5O4
MW 419.18
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.56

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 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 = 100000.0 nM 4.0 Tested in vitro for cytotoxicity against the normal human diploid cells (HFF cel... 2175356

Literature References

PubMed DOI Target Context # Activities
2175356 10.1021/jm00174a011 Human betaherpesvirus 5 1
2175356 10.1021/jm00174a011 Human alphaherpesvirus 1 1
2175356 10.1021/jm00174a011 HFF 1
2175356 10.1021/jm00174a011 ADMET 1
2175356 10.1021/jm00174a011 L1210 1

Data from ChEMBL 36 via Core Engine