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Compound Detail

CHEMBL2376803

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CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376803
Phase Preclinical
Structure Type MOL
InChI Key HTLDHQKBLGJBRF-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.67
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.90
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 C16H22N6
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.62

Activity Summary

Ki 6 meas. best 8.19
IC50 1 meas. best 7.01
Kd 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 8.19 8.19 6.5 1
Histamine H4 receptor
CHEMBL3759
 Kd 7.99 7.99 10.2 1
Histamine H4 receptor
CHEMBL5657
 Ki 7.71 7.71 19.5 1
Histamine H4 receptor
CHEMBL4468
 Ki 7.56 7.56 27.5 1
Histamine H4 receptor
CHEMBL3759
 IC50 7.01 7.01 97.7 1
Histamine H3 receptor
CHEMBL264
 Ki 6.82 6.82 151.4 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.55 5.55 2818.4 1
Histamine H1 receptor
CHEMBL231
 Ki 4.78 4.78 16595.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 6.457 nM 8.19 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Kd = 10.23 nM 7.99 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Ki = 19.5 nM 7.71 Binding affinity to mouse histamine H4 receptor 23558237
Histamine H4 receptor Ki = 27.54 nM 7.56 Binding affinity to rat histamine H4 receptor 23558237
Histamine H4 receptor IC50 = 97.72 nM 7.01 Antagonist activity at human histamine H4 receptor expressed in HEK cells assess... 23558237
Histamine H3 receptor Ki = 151.36 nM 6.82 Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK ... 23558237
Histamine H2 receptor Ki = 2818.38 nM 5.55 Displacement of [3H]histamine from human histamine H2 receptor expressed in HEK ... 23558237
Histamine H1 receptor Ki = 16595.87 nM 4.78 Displacement of [3H]histamine from human histamine H1 receptor expressed in HEK ... 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