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Compound Detail

CHEMBL95645

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CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95645
Phase Preclinical
Structure Type MOL
InChI Key QZEPCMOLJKXOMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.00
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.62
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 C21H32N2O4
MW 376.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

Ki 1 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.42 9.42 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.38 nM 9.42 Antagonist potency against human H3 receptor in GTPgamma-S-Assay 15634025

Literature References

PubMed DOI Target Context # Activities
15634025 10.1021/jm040873u Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine