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Compound Detail

CHEMBL324112

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CC(C)(C)C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324112
Phase Preclinical
Structure Type MOL
InChI Key NDLRWWCBKDOOCC-OBVNSNDASA-N
Parent Compound CHEMBL1183908
Active Moiety CHEMBL1183908
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.04
ALogP
4
HBA
2
HBD
70.5
PSA (Ų)
0.35
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 C22H29N3O6
MW 431.49
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 260.0 nM 6.58 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