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Compound Detail

CHEMBL319978

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CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319978
Phase Preclinical
Structure Type MOL
InChI Key QOPYJRDVWKGMAP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
3.64
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.70
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 C19H27ClN2O2
MW 350.89
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.06 9.06 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.871 nM 9.06 Mean binding affinity for human H3 receptor 15771465

Literature References

PubMed DOI Target Context # Activities
15771465 10.1021/jm049212n Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine