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Compound Detail

CHEMBL511296

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CC(C)NC(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511296
Phase Preclinical
Structure Type MOL
InChI Key CCBGUQREWCXYKL-RBBKRZOGSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.78
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N3O
MW 367.54
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.7 7.695 20.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 22.0 % Rattus norvegicus
T1/2 7.3 hr Rattus norvegicus
Tmax 0.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 20.0 nM 7.7 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 20.42 nM 7.69 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904

Literature References

PubMed DOI Target Context # Activities
18554904 10.1016/j.bmcl.2008.05.086 Rattus norvegicus 3
18554904 10.1016/j.bmcl.2008.05.086 Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine