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Compound Detail

CHEMBL302196

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C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302196
Phase Preclinical
Structure Type MOL
InChI Key KPXVCGPCRXEDLT-OAHLLOKOSA-N
5
Targets
11
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
1.54
ALogP
5
HBA
1
HBD
75.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N3O3
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

Ki 10 meas. best 8.9
Kd 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 8.9 8.675 1.3 4
Histamine H3 receptor
CHEMBL5076
 Kd 6.98 6.98 104.7 1
Histamine H3 receptor
CHEMBL264
 Ki 6.12 6.115 758.6 4
Histamine H1 receptor
CHEMBL231
 Ki 4.16 4.16 69183.1 1
Histamine H2 receptor
CHEMBL1941
 Ki 4.15 4.15 70794.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
F 83.0 % Rattus norvegicus
F 83.0 % Rattus norvegicus
T1/2 4.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.259 nM 8.9 Binding affinity towards Histamine H3 receptor of rat cortical membranes. 12113836
Histamine H3 receptor Ki = 2.5 nM 8.6 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 2.512 nM 8.6 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 2.512 nM 8.6 Binding affinity to rat cortical histamine H3 receptor 21062081
Histamine H3 receptor Kd = 104.71 nM 6.98 Tested in vitro for histamine H3 receptor mediate inhibition of neurogenic contr... 12113836
Histamine H3 receptor Ki = 760.0 nM 6.12 Binding affinity for human histamine H3 receptor on human colon cells 14741266
Histamine H3 receptor Ki = 760.0 nM 6.12 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 758.58 nM 6.12 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 794.33 nM 6.1 Binding affinity to human histamine H3 receptor 21062081
Histamine H1 receptor Ki = 69183.1 nM 4.16 Binding affinity towards Histamine H1 receptor of human membranes. 12113836
Histamine H2 receptor Ki = 70794.58 nM 4.15 Binding affinity towards Histamine H2 receptor from human membranes 12113836

Literature References

PubMed DOI Target Context # Activities
15634000 10.1021/jm040118g Histamine H3 receptor 5
15634000 10.1021/jm040118g ADMET 5
12113836 10.1016/s0960-894x(02)00310-4 Histamine H3 receptor 3
15634000 10.1021/jm040118g Rattus norvegicus 3
21062081 10.1021/jm100064d Histamine H3 receptor 2
14741266 10.1016/j.bmcl.2003.11.038 Histamine H3 receptor 1
12113836 10.1016/s0960-894x(02)00310-4 Histamine H1 receptor 1
12113836 10.1016/s0960-894x(02)00310-4 Histamine H2 receptor 1
12113836 10.1016/s0960-894x(02)00310-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine