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Compound Detail

CHEMBL112858

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CN(C)S(=O)(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112858
Phase Preclinical
Structure Type MOL
InChI Key NDFNIQGCVBBXGZ-UHFFFAOYSA-N
Parent Compound CHEMBL1180078
Active Moiety CHEMBL1180078
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.67
ALogP
4
HBA
1
HBD
75.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3O7S
MW 399.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 77.0 nM 7.11 Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarizat... 10966752

Literature References

PubMed DOI Target Context # Activities
10966752 10.1021/jm000971p Histamine H3 receptor 1
10966752 10.1021/jm000971p Mus musculus 1

Data from ChEMBL 36 via Core Engine