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Compound Detail

CHEMBL492231

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Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492231
Phase Preclinical
Structure Type MOL
InChI Key LTSQOGQDXSXTPV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.33
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.40

Activity Summary

Ki 7 meas. best 8.35
EC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 Ki 8.35 8.35 4.5 2
Histamine H4 receptor
CHEMBL3759
 Ki 7.4 7.4 39.8 3
Histamine H4 receptor
CHEMBL5657
 EC50 7.34 7.34 45.7 1
Histamine H4 receptor
CHEMBL4468
 EC50 7.26 7.26 55.0 1
Histamine H3 receptor
CHEMBL4124
 Ki 6.18 6.18 660.7 1
Histamine H3 receptor
CHEMBL264
 Ki 5.65 5.65 2238.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 80.0 mL.min-1.kg-1 Rattus norvegicus
F 31.0 % Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
Vd 22.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 4.467 nM 8.35 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18817367
Histamine H4 receptor Ki = 4.467 nM 8.35 Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liqu... 20171098
Histamine H4 receptor Ki = 39.81 nM 7.4 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18817367
Histamine H4 receptor Ki = 39.8 nM 7.4 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... 18817367
Histamine H4 receptor Ki = 39.81 nM 7.4 Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK... 20171098
Histamine H4 receptor EC50 = 45.71 nM 7.34 Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... 18817367
Histamine H4 receptor EC50 = 54.95 nM 7.26 Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... 18817367
Histamine H3 receptor Ki = 660.69 nM 6.18 Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells af... 20171098
Histamine H3 receptor Ki = 2238.72 nM 5.65 Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells ... 20171098

Literature References

PubMed DOI Target Context # Activities
18817367 10.1021/jm800670r Unchecked 9
18817367 10.1021/jm800670r Histamine H4 receptor 6
18817367 10.1021/jm800670r Rattus norvegicus 5
20171098 10.1016/j.bmcl.2010.01.131 Histamine H4 receptor 5
18817367 10.1021/jm800670r Liver microsomes 2
18817367 10.1021/jm800670r Mus musculus 2
20171098 10.1016/j.bmcl.2010.01.131 Histamine H3 receptor 2
18817367 10.1021/jm800670r ADMET 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
20171098 10.1016/j.bmcl.2010.01.131 Mus musculus 1
20171098 10.1016/j.bmcl.2010.01.131 No relevant target 1

Data from ChEMBL 36 via Core Engine