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Compound Detail

CHEMBL2368663

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Nc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368663
Phase Preclinical
Structure Type MOL
InChI Key KAOADVUNJRNYSB-UMMCILCDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
-3.00
ALogP
11
HBA
5
HBD
178.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N7O4
MW 283.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 700.0 nM 6.16 Cytotoxicity against H.Ep cells 6620307

Literature References

PubMed DOI Target Context # Activities
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 2
6620307 10.1021/jm00364a023 HEp-2 2
6620307 10.1021/jm00364a023 Adenosine deaminase 1
6620307 10.1021/jm00364a023 Bos taurus 1
6620307 10.1021/jm00364a023 P388 1

Data from ChEMBL 36 via Core Engine