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Compound Detail

CHEMBL366316

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Nc1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366316
Phase Preclinical
Structure Type MOL
InChI Key RTDYTNUNFZWJPN-NCKWGAROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
0.64
ALogP
10
HBA
3
HBD
119.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O5S2
MW 395.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.96

Activity Summary

EC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 4.54 4.54 28500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 28500.0 nM 4.54 Anti BVDV activity in MDBK (Madin-darby bovine kidney) cells 15456271

Literature References

PubMed DOI Target Context # Activities
15456271 10.1021/jm049677d ADMET 4

Data from ChEMBL 36 via Core Engine