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Compound Detail

CHEMBL3092836

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O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092836
Phase Preclinical
Structure Type MOL
InChI Key OUOODRHJKJOHAV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
2.94
ALogP
4
HBA
0
HBD
45.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35N3O3
MW 413.56
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

Ki 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.0 9.0 1.0 2
Histamine H3 receptor
CHEMBL4124
 Ki 7.9 7.9 12.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 63.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.9 mL.min-1.g-1 Homo sapiens
CL 1.1 mL.min-1.g-1 Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.0 nM 9.0 Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells asse... 24161834
Histamine H3 receptor Ki = 1.0 nM 9.0 Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells asse... 24269482
Histamine H3 receptor Ki = 12.59 nM 7.9 Displacement of [3H]R-alpha-methylhistamine from histamine H3 receptor in rat ce... 24161834
Histamine H3 receptor Ki = 12.59 nM 7.9 Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat ce... 24269482

Literature References

PubMed DOI Target Context # Activities
24161834 10.1016/j.bmcl.2013.09.089 Rattus norvegicus 5
24269482 10.1016/j.bmcl.2013.09.090 Rattus norvegicus 3
24161834 10.1016/j.bmcl.2013.09.089 No relevant target 2
24161834 10.1016/j.bmcl.2013.09.089 Liver microsome 2
24161834 10.1016/j.bmcl.2013.09.089 Histamine H3 receptor 2
24269482 10.1016/j.bmcl.2013.09.090 Histamine H3 receptor 2
24161834 10.1016/j.bmcl.2013.09.089 Nucleic Acid 1
24161834 10.1016/j.bmcl.2013.09.089 Blood 1
24161834 10.1016/j.bmcl.2013.09.089 Brain 1
24161834 10.1016/j.bmcl.2013.09.089 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24161834 10.1016/j.bmcl.2013.09.089 Albumin 1
24269482 10.1016/j.bmcl.2013.09.090 Nucleic Acid 1
24269482 10.1016/j.bmcl.2013.09.090 Blood 1

Data from ChEMBL 36 via Core Engine