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Compound Detail

CHEMBL4475755

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CC(C)N(Cc1ccc2ccccc2c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475755
Phase Preclinical
Structure Type MOL
InChI Key IBUFMWVTIKXARL-UMCMBGNQSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.09
ALogP
9
HBA
3
HBD
122.5
PSA (Ų)
0.41
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 C24H28N6O3
MW 448.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.04

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
31265285 10.1021/acs.jmedchem.9b00413 Nicotinamide N-methyltransferase 2

Data from ChEMBL 36 via Core Engine