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Compound Detail

CHEMBL77510

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O/N=C/c1ccccn1

Basic Information

ChEMBL ID CHEMBL77510
Phase Preclinical
Structure Type MOL
InChI Key MTFJSAGADRTKCI-VMPITWQZSA-N
0
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

122.1
MW (Da)
0.89
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6N2O
MW 122.13
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -1.34

Activity Summary

Kd 4 meas.
IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
30125110 10.1021/acs.jmedchem.8b00592 Acetylcholinesterase 13
25847765 10.1016/j.ejmech.2015.03.056 Hepatitis B virus 3
25847765 10.1016/j.ejmech.2015.03.056 Unchecked 3
8355246 10.1021/jm00069a002 Rattus norvegicus 1
8355246 10.1021/jm00069a002 Unchecked 1
8355246 10.1021/jm00069a002 No relevant target 1
25847765 10.1016/j.ejmech.2015.03.056 HepG2 2.2.15 1

Data from ChEMBL 36 via Core Engine