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Compound Detail

CHEMBL4872017

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCc2ccccc2)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872017
Phase Preclinical
Structure Type MOL
InChI Key VWWTXBHNIJZIQQ-SCFUHWHPSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
-0.14
ALogP
9
HBA
4
HBD
131.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6O3
MW 370.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.51

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
34257831 10.1021/acsmedchemlett.1c00140 Unchecked 3
34257831 10.1021/acsmedchemlett.1c00140 ADMET 2
34257831 10.1021/acsmedchemlett.1c00140 Glycine N-methyltransferase 1
34257831 10.1021/acsmedchemlett.1c00140 HepG2 1
34257831 10.1021/acsmedchemlett.1c00140 A549 1

Data from ChEMBL 36 via Core Engine