Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL65822

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65822
Phase Preclinical
Structure Type MOL
InChI Key GEAUVADQCDYGTF-ZWLARPSOSA-N
Parent Compound CHEMBL1179239
Active Moiety CHEMBL1179239
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.66
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO7
MW 439.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

Ki 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 4.2 nM 8.38 Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H... 1350797

Literature References

PubMed DOI Target Context # Activities
1350797 10.1021/jm00089a020 Rattus norvegicus 1
1350797 10.1021/jm00089a020 Cavia porcellus 1
1350797 10.1021/jm00089a020 Histamine H1 receptor 1
1350797 10.1021/jm00089a020 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine