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Compound Detail

CHEMBL553981

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Br.Cc1nc(C)c(CCN)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553981
Phase Preclinical
Structure Type MOL
InChI Key HNCRMJFKDKHUCO-UHFFFAOYSA-N
Parent Compound CHEMBL1195166
Active Moiety CHEMBL1195166
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

156.2
MW (Da)
1.26
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H13BrN2S
MW 237.17
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.61

Activity Summary

Kd 1 meas.

Literature References

PubMed DOI Target Context # Activities
1507209 10.1021/jm00095a021 Histamine H2 receptor 3

Data from ChEMBL 36 via Core Engine