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Compound Detail

CHEMBL11919

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C[C@H](N)Cc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11919
Phase Preclinical
Structure Type MOL
InChI Key XNQIOISZPFVUFG-YFKPBYRVSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

125.2
MW (Da)
0.30
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.60
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 C6H11N3
MW 125.17
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -0.07

Activity Summary

Ki 10 meas. best 7.6
EC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 8.0 8.0 10.0 1
Histamine H3 receptor
CHEMBL264
 Ki 7.6 6.8763 25.1 8
Histamine H4 receptor
CHEMBL3759
 Ki 5.4 5.4 3981.1 1
Histamine H4 receptor
CHEMBL3759
 EC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 10.0 nM 8.0 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 25.12 nM 7.6 Binding affinity to histamine H3 receptor (unknown origin) 37974943
Histamine H3 receptor Ki = 50.12 nM 7.3 Displacement of [3H]NAMH from human C-terminal Nluc-tagged Halo tag fused betwee... 37974943
Histamine H3 receptor Ki = 63.1 nM 7.2 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 63.1 nM 7.2 Displacement of [3H]N-methylhistamine from SP-FLAG tagged human histamine H3 rec... 37974943
Histamine H3 receptor Ki = 75.86 nM 7.12 Displacement of [3H]UR-MN259 from SP-FLAG tagged human histamine H3 receptor exp... 37974943
Histamine H3 receptor Ki = 398.11 nM 6.4 Binding affinity in Nluc-hH3R assessed in HEK293T cells by NanoBRET binding assa... 34309390
Histamine H3 receptor Ki = 398.11 nM 6.4 Displacement of Clobenpropit-BODIPY-630/650 from Nluc-tagged human histamine H3 ... 37974943
Histamine H3 receptor Ki = 1621.81 nM 5.79 Binding affinity in Nluc-hH3R assessed in HEK293 cells by NanoBRET binding assay 34309390
Histamine H4 receptor Ki = 3981.07 nM 5.4 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor EC50 = 12589.25 nM 4.9 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842

Literature References

PubMed DOI Target Context # Activities
37974943 10.1021/acsmedchemlett.3c00413 Histamine H3 receptor 5
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3
34309390 10.1021/acs.jmedchem.1c01089 Histamine H3 receptor 2
1967317 10.1021/jm00163a001 Histamine H1 receptor 1
1967317 10.1021/jm00163a001 Histamine H2 receptor 1
1967317 10.1021/jm00163a001 Rattus norvegicus 1
10197963 10.1021/jm980408v Histamine H3 receptor 1
21044842 10.1016/j.bmcl.2010.10.041 Unchecked 1

Data from ChEMBL 36 via Core Engine