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Compound Detail

CHEMBL1783890

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CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783890
Phase Preclinical
Structure Type MOL
InChI Key DGWKVXVCPCPOAK-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.58
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O2
MW 352.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

Ki 8 meas. best 9.72
IC50 1 meas. best 9.2
Kd 1 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.72 9.694 0.2 5
Histamine H3 receptor
CHEMBL264
 Kd 9.26 9.26 0.5 1
Histamine H3 receptor
CHEMBL264
 IC50 9.2 9.2 0.6 1
Histamine H3 receptor
CHEMBL4124
 Ki 9.08 9.015 0.8 2
Histamine H1 receptor
CHEMBL231
 Ki 5.8 5.8 1584.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.2 mL.min-1.g-1 Homo sapiens
CL 1.4 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.1905 nM 9.72 Displacement of [3H]-R-alpha-ethylhistamine from human histamine H3 receptor exp... 24269482
Histamine H3 receptor Ki = 0.1995 nM 9.7 Binding affinity to human histamine H3 receptor 21062081
Histamine H3 receptor Ki = 0.1995 nM 9.7 Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells asse... 24269482
Histamine H3 receptor Ki = 0.21 nM 9.68 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 19577344
Histamine H3 receptor Ki = 0.2138 nM 9.67 Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in human ... 24269482
Histamine H3 receptor Kd = 0.5495 nM 9.26 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... 19577344
Histamine H3 receptor IC50 = 0.631 nM 9.2 Inverse agonist activity at human histamine H3 receptor by GTPgammaS binding ass... 21062081
Histamine H3 receptor Ki = 0.8318 nM 9.08 Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat ce... 24269482
Histamine H3 receptor Ki = 1.122 nM 8.95 Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expre... 24269482
Histamine H1 receptor Ki = 1584.89 nM 5.8 Binding affinity to human histamine H1 receptor 24269482

Literature References

PubMed DOI Target Context # Activities
24269482 10.1016/j.bmcl.2013.09.090 Histamine H3 receptor 5
24269482 10.1016/j.bmcl.2013.09.090 Rattus norvegicus 3
19577344 10.1016/j.ejmech.2009.06.007 Histamine H3 receptor 2
21062081 10.1021/jm100064d Histamine H3 receptor 2
24269482 10.1016/j.bmcl.2013.09.090 Liver microsome 2
24269482 10.1016/j.bmcl.2013.09.090 Albumin 1
24269482 10.1016/j.bmcl.2013.09.090 ADMET 1
24269482 10.1016/j.bmcl.2013.09.090 Nucleic Acid 1
24269482 10.1016/j.bmcl.2013.09.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24269482 10.1016/j.bmcl.2013.09.090 Histamine H4 receptor 1
24269482 10.1016/j.bmcl.2013.09.090 Histamine H2 receptor 1
24269482 10.1016/j.bmcl.2013.09.090 Histamine H1 receptor 1
24269482 10.1016/j.bmcl.2013.09.090 Blood 1

Data from ChEMBL 36 via Core Engine