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Compound Detail

CHEMBL2115444

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Nc1nc(=O)n([C@H]2CO[C@@H](CO)O2)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115444
Phase Preclinical
Structure Type MOL
InChI Key FGXLTPADELRYLB-PHDIDXHHSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.1
MW (Da)
-0.71
ALogP
7
HBA
2
HBD
99.6
PSA (Ų)
0.69
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 C8H10IN3O4
MW 339.09
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.47

Activity Summary

EC50 1 meas. best 6.16
IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 6.16 6.16 690.0 1
CCRF-CEM
CHEMBL382
 IC50 4.52 4.52 29900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 690.0 nM 6.16 Tested in vitro for the antiviral assay in mitogen stimulated human peripheral b... -
CCRF-CEM IC50 = 29900.0 nM 4.52 Tested in vitro for the cytotoxic activity against uninfected CEM cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80870-2 ADMET 2
- 10.1016/S0960-894X(01)80870-2 Vero 1
- 10.1016/S0960-894X(01)80870-2 MT4 1
- 10.1016/S0960-894X(01)80870-2 CCRF-CEM 1
- 10.1016/0960-894X(95)00343-R Hepatoma cell line 1
- 10.1016/0960-894X(95)00343-R CCRF-CEM 1

Data from ChEMBL 36 via Core Engine