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Compound Detail

CHEMBL471724

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

Basic Information

ChEMBL ID CHEMBL471724
Phase Preclinical
Structure Type MOL
InChI Key GCEYKTZXUXSFFO-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
0.43
ALogP
2
HBA
3
HBD
96.2
PSA (Ų)
0.39
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 C11H19N5O
MW 237.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

EC50 5 meas. best 8.85
Kd 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 8.85 8.85 1.4 1
Histamine H4 receptor
CHEMBL3759
 EC50 8.43 8.43 3.7 1
Histamine H2 receptor
CHEMBL1941
 EC50 6.96 6.96 109.7 1
Histamine H2 receptor
CHEMBL2882
 EC50 6.96 6.96 109.7 1
Histamine H2 receptor
CHEMBL2882
 Kd 6.52 6.52 302.0 1
Histamine H1 receptor
CHEMBL231
 EC50 5.59 5.59 2570.4 1
Histamine H1 receptor
CHEMBL3943
 Kd 5.11 5.11 7762.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 1.413 nM 8.85 Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H4 receptor EC50 = 3.715 nM 8.43 Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H2 receptor EC50 = 109.65 nM 6.96 Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H2 receptor EC50 = 109.65 nM 6.96 Agonist activity at histamine H2 receptor in guinea pig atrium assessed as incre... 19317445
Histamine H2 receptor Kd = 302.0 nM 6.52 Antagonist activity at histamine H2 receptor in guinea pig right atrium assessed... 19317445
Histamine H1 receptor EC50 = 2570.4 nM 5.59 Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H1 receptor Kd = 7762.47 nM 5.11 Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh... 19317445

Literature References

PubMed DOI Target Context # Activities
19317445 10.1021/jm9000693 Histamine H2 receptor 5
19317445 10.1021/jm9000693 Histamine H1 receptor 3
19317445 10.1021/jm9000693 Histamine H3 receptor 2
19317445 10.1021/jm9000693 Histamine H4 receptor 2

Data from ChEMBL 36 via Core Engine