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Compound Detail

CHEMBL2376800

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CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376800
Phase Preclinical
Structure Type MOL
InChI Key PREVTMRNRJIUDH-UHFFFAOYSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
0.58
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.84
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 C13H18N6
MW 258.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.90

Activity Summary

Ki 7 meas. best 7.97
IC50 1 meas. best 6.95
Kd 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Kd 8.07 8.07 8.5 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.97 7.97 10.7 1
Histamine H4 receptor
CHEMBL5657
 Ki 7.3 7.3 50.1 1
Histamine H4 receptor
CHEMBL4468
 Ki 7.15 7.15 70.8 1
Histamine H4 receptor
CHEMBL3759
 IC50 6.95 6.95 112.2 1
Histamine H3 receptor
CHEMBL264
 Ki 6.11 6.11 776.2 1
Histamine H2 receptor
CHEMBL1941
 Ki 4.85 4.85 14125.4 1
Histamine H1 receptor
CHEMBL231
 Ki 4.47 4.47 33884.4 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.46 4.46 34673.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Kd = 8.511 nM 8.07 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Ki = 10.72 nM 7.97 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Ki = 50.12 nM 7.3 Binding affinity to mouse histamine H4 receptor 23558237
Histamine H4 receptor Ki = 70.79 nM 7.15 Binding affinity to rat histamine H4 receptor 23558237
Histamine H4 receptor IC50 = 112.2 nM 6.95 Antagonist activity at human histamine H4 receptor expressed in HEK cells assess... 23558237
Histamine H3 receptor Ki = 776.25 nM 6.11 Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK ... 23558237
Histamine H2 receptor Ki = 14125.38 nM 4.85 Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK ... 23558237
Histamine H1 receptor Ki = 33884.42 nM 4.47 Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK ... 23558237
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 34673.69 nM 4.46 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