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Compound Detail

CHEMBL90821

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O=C(O)/C=C\C(=O)O.c1ccc(CC(COCCCc2c[nH]cn2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90821
Phase Preclinical
Structure Type MOL
InChI Key WSAQSBYWVLRMFI-BTJKTKAUSA-N
Parent Compound CHEMBL1179636
Active Moiety CHEMBL1179636
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.39
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.59
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 C25H28N2O5
MW 436.51
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.01

Activity Summary

Ki 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 6.74 6.74 184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 184.0 nM 6.74 In vitro binding affinity against rat histamine H3 receptor 15115409

Literature References

PubMed DOI Target Context # Activities
15115409 10.1021/jm031065q Histamine H3 receptor 1
15115409 10.1021/jm031065q Mus musculus 1

Data from ChEMBL 36 via Core Engine