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Compound Detail

CHEMBL443896

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

Basic Information

ChEMBL ID CHEMBL443896
Phase Preclinical
Structure Type MOL
InChI Key PWESNUDCWDBFNS-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
-0.21
ALogP
2
HBA
3
HBD
96.2
PSA (Ų)
0.36
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 C9H15N5O
MW 209.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.55

Activity Summary

EC50 5 meas. best 8.44
Kd 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 8.44 8.44 3.6 1
Histamine H4 receptor
CHEMBL3759
 EC50 8.31 8.31 4.9 1
Histamine H2 receptor
CHEMBL2882
 Kd 6.44 6.44 363.1 1
Histamine H2 receptor
CHEMBL1941
 EC50 6.14 6.14 724.4 1
Histamine H2 receptor
CHEMBL2882
 EC50 6.09 6.09 812.8 1
Histamine H1 receptor
CHEMBL3943
 Kd 5.07 5.07 8511.4 1
Histamine H1 receptor
CHEMBL231
 EC50 4.89 4.89 12882.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 3.631 nM 8.44 Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H4 receptor EC50 = 4.898 nM 8.31 Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H2 receptor Kd = 363.08 nM 6.44 Antagonist activity at histamine H2 receptor in guinea pig right atrium assessed... 19317445
Histamine H2 receptor EC50 = 724.44 nM 6.14 Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressin... 19317445
Histamine H2 receptor EC50 = 812.83 nM 6.09 Agonist activity at histamine H2 receptor in guinea pig atrium assessed as incre... 19317445
Histamine H1 receptor Kd = 8511.38 nM 5.07 Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh... 19317445
Histamine H1 receptor EC50 = 12882.5 nM 4.89 Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressin... 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
19317445 10.1021/jm9000693 Unchecked 2

Data from ChEMBL 36 via Core Engine