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Compound Detail

CHEMBL4445584

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Nc1ncnc2c1c(-c1cccnc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445584
Phase Preclinical
Structure Type MOL
InChI Key JZHARUXTTDTJBL-XNIJJKJLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
-0.31
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O4
MW 343.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.50

Activity Summary

Ki 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.66 4.485 21700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 21700.0 nM 4.66 Inhibition of [3H]-adenosine transport at Trypanosoma brucei Adenosine transport... 30677668
Unchecked Ki = 49300.0 nM 4.31 Inhibition of [3H]-adenosine transport at Trypanosoma brucei Adenosine transport... 30677668

Literature References

PubMed DOI Target Context # Activities
30677668 10.1016/j.ejmech.2018.12.050 Unchecked 4
30677668 10.1016/j.ejmech.2018.12.050 Trypanosoma brucei brucei 1
30677668 10.1016/j.ejmech.2018.12.050 MRC5 1
30677668 10.1016/j.ejmech.2018.12.050 Trypanosoma brucei rhodesiense 1
30677668 10.1016/j.ejmech.2018.12.050 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine