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Compound Detail

CHEMBL366965

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Cc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1CO2.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366965
Phase Preclinical
Structure Type MOL
InChI Key MOGGBIGEZRQVAV-WDHMBXCWSA-N
Parent Compound CHEMBL1184758
Active Moiety CHEMBL1184758
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
4.27
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO5
MW 409.48
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.19

Activity Summary

Ki 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
 Ki 9.89 9.89 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 0.13 nM 9.89 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 Histamine H1 receptor 1
1350797 10.1021/jm00089a020 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine