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Compound Detail

CHEMBL79515

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Clc1ncc(OC[C@@H]2CCCN2)cc1/C=C/c1ccnc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79515
Phase Preclinical
Structure Type MOL
InChI Key XEVRRKNLTNXKTK-XGACYXMMSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.7
MW (Da)
4.19
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17BrClN3O
MW 394.70
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.18

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
15115389 10.1021/jm030432v No relevant target 2
15115389 10.1021/jm030432v Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine