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Compound Detail

CHEMBL483406

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CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483406
Phase Preclinical
Structure Type MOL
InChI Key NTHUVTORAXKPJS-UHFFFAOYSA-N
5
Targets
19
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
1.97
ALogP
2
HBA
3
HBD
96.2
PSA (Ų)
0.41
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 C17H23N5O
MW 313.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.55

Activity Summary

EC50 16 meas. best 8.61
Kd 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 8.61 8.6025 2.5 4
Histamine H2 receptor
CHEMBL2882
 EC50 7.92 7.83 12.0 4
Histamine H4 receptor
CHEMBL3759
 EC50 7.82 7.815 15.1 4
Histamine H2 receptor
CHEMBL1941
 EC50 7.2 7.1775 63.1 4
Histamine H1 receptor
CHEMBL3943
 Kd 5.87 5.87 1349.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.117 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 2.45 nM 8.61 Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexp... 18950149
Histamine H3 receptor EC50 = 2.512 nM 8.6 Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H3 receptor EC50 = 2.512 nM 8.6 Agonist activity at human histamine H3 receptor expressed in Sf9 cells coexpress... 21044842
Histamine H3 receptor EC50 = 2.512 nM 8.6 Agonist activity at human recombinant histamine H3 receptor expressed in Sf9 cel... -
Histamine H2 receptor EC50 = 12.0 nM 7.92 Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein ... 18950149
Histamine H4 receptor EC50 = 15.3 nM 7.82 Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expresse... 18950149
Histamine H4 receptor EC50 = 15.14 nM 7.82 Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H4 receptor EC50 = 15.14 nM 7.82 Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein... -
Histamine H2 receptor EC50 = 15.85 nM 7.8 Agonist activity at histamine H2 receptor in guinea pig atrium assessed as incre... 19317445
Histamine H2 receptor EC50 = 15.85 nM 7.8 Agonist activity at guinea pig atrium histamine H2 receptor assessed as potentia... -
Histamine H4 receptor EC50 = 15.85 nM 7.8 Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cel... 21044842
Histamine H2 receptor EC50 = 15.85 nM 7.8 Agonist activity at histamine H2 receptor in guinea pig spontaneously beating ri... 18950149
Histamine H2 receptor EC50 = 63.1 nM 7.2 Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpress... 21044842
Histamine H2 receptor EC50 = 67.0 nM 7.17 Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expre... 18950149
Histamine H2 receptor EC50 = 67.61 nM 7.17 Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H2 receptor EC50 = 67.61 nM 7.17 Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion prot... -
Histamine H1 receptor Kd = 1348.96 nM 5.87 Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh... 18950149
Histamine H1 receptor Kd = 1348.96 nM 5.87 Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh... 19317445
Histamine H1 receptor Kd = 1348.96 nM 5.87 Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibi... -

Literature References

PubMed DOI Target Context # Activities
18950149 10.1021/jm800841w Histamine H2 receptor 9
18950149 10.1021/jm800841w Histamine H1 receptor 5
- 10.1039/C3MD00245D Histamine H2 receptor 4
19317445 10.1021/jm9000693 Histamine H2 receptor 4
19317445 10.1021/jm9000693 Histamine H1 receptor 3
18950149 10.1021/jm800841w Histamine H4 receptor 3
18950149 10.1021/jm800841w Histamine H3 receptor 3
19317445 10.1021/jm9000693 Histamine H3 receptor 2
19317445 10.1021/jm9000693 Histamine H4 receptor 2
21044842 10.1016/j.bmcl.2010.10.041 Histamine H1 receptor 2
21044842 10.1016/j.bmcl.2010.10.041 Histamine H2 receptor 2
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 2
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 2
- 10.1039/C3MD00245D Histamine H4 receptor 2
- 10.1039/C3MD00245D Histamine H3 receptor 2
18950149 10.1021/jm800841w Mus musculus 1
- 10.1039/C3MD00245D Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine