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Compound Detail

CHEMBL90019

IMBUTAMINE
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NCCCCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90019
Name IMBUTAMINE
Phase Preclinical
Structure Type MOL
InChI Key VJSUMPPMFYQOMP-UHFFFAOYSA-N
3
Targets
20
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

139.2
MW (Da)
0.69
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H13N3
MW 139.20
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.24

Activity Summary

Ki 12 meas. best 8.4
EC50 7 meas. best 9.2
Kd 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 9.2 8.44 0.6 4
Histamine H3 receptor
CHEMBL264
 Ki 8.4 8.39 4.0 5
Histamine H4 receptor
CHEMBL3759
 Ki 8.0 7.935 10.0 4
Histamine H3 receptor
CHEMBL5076
 Kd 7.7 7.7 19.9 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.5 7.2 31.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 0.631 nM 9.2 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 3.981 nM 8.4 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 3.981 nM 8.4 Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in ... 16610798
Histamine H3 receptor Ki = 4.074 nM 8.39 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 15115383
Histamine H3 receptor Ki = 4.074 nM 8.39 Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membr... 14640553
Histamine H3 receptor Ki = 4.3 nM 8.37 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 27007611
Histamine H3 receptor EC50 = 5.012 nM 8.3 Activity against human H3 receptor as measured by CRE-mediated beta galactosidas... 16610798
Histamine H3 receptor EC50 = 7.413 nM 8.13 Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC ce... 15115383
Histamine H3 receptor EC50 = 7.413 nM 8.13 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553
Histamine H4 receptor Ki = 10.0 nM 8.0 Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells 16610798
Histamine H4 receptor Ki = 10.0 nM 8.0 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 12.7 nM 7.9 Displacement of [3H]histamine from human histamine H4 receptor expressed in huma... 27007611
Histamine H4 receptor Ki = 14.45 nM 7.84 Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N... 15115383
Histamine H3 receptor Kd = 19.95 nM 7.7 Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunu... 7830269
Histamine H4 receptor EC50 = 31.62 nM 7.5 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Histamine H4 receptor EC50 = 89.13 nM 7.05 Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC ce... 15115383
Histamine H4 receptor EC50 = 89.13 nM 7.05 Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galact... 14640553

Literature References

PubMed DOI Target Context # Activities
14640553 10.1021/jm030905y Histamine H3 receptor 4
14640553 10.1021/jm030905y Histamine H4 receptor 3
15115383 10.1021/jm049932u Histamine receptor (H3 and H4) 3
16610798 10.1021/jm0504353 Histamine H3 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3
15115383 10.1021/jm049932u Histamine H3 receptor 2
15115383 10.1021/jm049932u Histamine H4 receptor 2
7830269 10.1021/jm00002a008 Histamine H3 receptor 1
7830269 10.1021/jm00002a008 Histamine H1 receptor 1
7830269 10.1021/jm00002a008 Histamine H2 receptor 1
16610798 10.1021/jm0504353 Histamine H4 receptor 1
27007611 10.1021/acs.jmedchem.6b00120 Histamine H3 receptor 1
27007611 10.1021/acs.jmedchem.6b00120 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine