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Compound Detail

CHEMBL494093

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CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494093
Phase Preclinical
Structure Type MOL
InChI Key CEUMRIVIGREJGB-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
1.58
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N5
MW 295.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.92

Activity Summary

Ki 6 meas. best 8.27
EC50 2 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 Ki 8.27 8.27 5.4 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.81 7.27 15.5 2
Histamine H4 receptor
CHEMBL4468
 EC50 7.81 7.81 15.5 1
Histamine H4 receptor
CHEMBL3759
 EC50 6.53 6.53 295.1 1
Histamine H1 receptor
CHEMBL231
 Ki 5.04 5.04 9120.1 1
Histamine H3 receptor
CHEMBL264
 Ki 5.01 5.01 9772.4 1
Histamine H2 receptor
CHEMBL1941
 Ki 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 5.37 nM 8.27 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18817367
Histamine H4 receptor EC50 = 15.49 nM 7.81 Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... 18817367
Histamine H4 receptor Ki = 15.49 nM 7.81 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18817367
Histamine H4 receptor Ki = 186.21 nM 6.73 Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 c... 26718844
Histamine H4 receptor EC50 = 295.12 nM 6.53 Antagonist activity at human histamine 4 receptor expressed in Sf9 cell membrane... 26718844
Histamine H1 receptor Ki = 9120.11 nM 5.04 Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 ... 26718844
Histamine H3 receptor Ki = 9772.37 nM 5.01 Displacement of [3H]Nalpha-methylhistamine from human histamine 3 receptor expre... 26718844
Histamine H2 receptor Ki = 31622.78 nM 4.5 Displacement of [3H]UR-DE257 from human histamine 2 receptor expressed in Sf9 ce... 26718844

Literature References

PubMed DOI Target Context # Activities
18817367 10.1021/jm800670r Histamine H4 receptor 5
26718844 10.1016/j.bmcl.2015.12.035 Histamine H4 receptor 3
18817367 10.1021/jm800670r Liver microsomes 2
18817367 10.1021/jm800670r ADMET 1
18817367 10.1021/jm800670r Rattus norvegicus 1
18817367 10.1021/jm800670r Homo sapiens 1
18817367 10.1021/jm800670r Cytochrome P450 3A4 1
18817367 10.1021/jm800670r Cytochrome P450 2D6 1
18817367 10.1021/jm800670r Cytochrome P450 2C9 1
26718844 10.1016/j.bmcl.2015.12.035 Histamine H1 receptor 1
26718844 10.1016/j.bmcl.2015.12.035 Histamine H2 receptor 1
26718844 10.1016/j.bmcl.2015.12.035 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine