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Compound Detail

CHEMBL372935

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CC(C)N1CCC(Oc2ccc(CNc3ccccn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372935
Phase Preclinical
Structure Type MOL
InChI Key OIJINGDIJFHURL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.5
MW (Da)
3.95
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O
MW 325.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

Kd 1 meas. best 9.13
Ki 1 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 9.13 9.13 0.7 1
Histamine H3 receptor
CHEMBL264
 Ki 8.65 8.65 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 0.7413 nM 9.13 Mean functional activity against human H3 receptor 15771465
Histamine H3 receptor Ki = 2.239 nM 8.65 Mean binding affinity for human H3 receptor 15771465

Literature References

PubMed DOI Target Context # Activities
15771465 10.1021/jm049212n Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine