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Compound Detail

CHEMBL2376801

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CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376801
Phase Preclinical
Structure Type MOL
InChI Key QEDDBMMRWNQKSG-SNVBAGLBSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
0.97
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.87
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 C14H20N6
MW 272.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.08

Activity Summary

Ki 7 meas. best 8.04
IC50 1 meas. best 6.9
Kd 1 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 8.04 8.04 9.1 1
Histamine H4 receptor
CHEMBL3759
 Kd 7.67 7.67 21.4 1
Histamine H4 receptor
CHEMBL5657
 Ki 7.07 7.07 85.1 1
Histamine H4 receptor
CHEMBL3759
 IC50 6.9 6.9 125.9 1
Histamine H4 receptor
CHEMBL4468
 Ki 6.86 6.86 138.0 1
Histamine H3 receptor
CHEMBL264
 Ki 5.82 5.82 1513.6 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.5 5.5 3162.3 1
Histamine H1 receptor
CHEMBL231
 Ki 4.95 4.95 11220.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.36 4.36 43651.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 9.12 nM 8.04 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Kd = 21.38 nM 7.67 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Ki = 85.11 nM 7.07 Binding affinity to mouse histamine H4 receptor 23558237
Histamine H4 receptor IC50 = 125.89 nM 6.9 Antagonist activity at human histamine H4 receptor expressed in HEK cells assess... 23558237
Histamine H4 receptor Ki = 138.04 nM 6.86 Binding affinity to rat histamine H4 receptor 23558237
Histamine H3 receptor Ki = 1513.56 nM 5.82 Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK ... 23558237
Histamine H2 receptor Ki = 3162.28 nM 5.5 Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK ... 23558237
Histamine H1 receptor Ki = 11220.18 nM 4.95 Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK ... 23558237
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 43651.58 nM 4.36 Displacement of [3H]astemizole from human ERG channel 23558237

Literature References

PubMed DOI Target Context # Activities
23558237 10.1016/j.bmcl.2013.02.091 Histamine H4 receptor 6
23558237 10.1016/j.bmcl.2013.02.091 Unchecked 3
23558237 10.1016/j.bmcl.2013.02.091 Histamine H2 receptor 1
23558237 10.1016/j.bmcl.2013.02.091 Histamine H1 receptor 1
23558237 10.1016/j.bmcl.2013.02.091 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23558237 10.1016/j.bmcl.2013.02.091 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine