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Compound Detail

CHEMBL79507

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COc1ccc(N/C(S)=N/CCCOc2cccc(CN3CCCCC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79507
Phase Preclinical
Structure Type MOL
InChI Key HRXQQFYGGWBPRN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
4.85
ALogP
4
HBA
2
HBD
46.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O2S
MW 413.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

Kd 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 Kd 5.36 5.36 4365.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Kd = 4365.16 nM 5.36 In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pi... 1352351

Literature References

PubMed DOI Target Context # Activities
1352351 10.1021/jm00091a012 Rattus norvegicus 2
1352351 10.1021/jm00091a012 Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine