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Compound Detail

CHEMBL563998

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CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563998
Phase Preclinical
Structure Type MOL
InChI Key CXRCFQKCULIFAC-QUCCMNQESA-N
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.37
ALogP
3
HBA
0
HBD
30.3
PSA (Ų)
0.85
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 C20H21N3
MW 303.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

Ki 5 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.27 9.27 0.5 2
Histamine H3 receptor
CHEMBL4124
 Ki 8.34 8.34 4.6 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.55 6.55 282.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 432.9 ng.hr.mL-1 Rattus norvegicus
AUC 170.7 ng.hr.mL-1 Rattus norvegicus
CL 39.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 71.85 nM Rattus norvegicus
F 39.4 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.537 nM 9.27 Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece... 19588934
Histamine H3 receptor Ki = 0.54 nM 9.27 Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece... 19588934
Histamine H3 receptor Ki = 4.571 nM 8.34 Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin... 19588934
Histamine H3 receptor Ki = 4.57 nM 8.34 Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin... 19588934
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 282.0 nM 6.55 Binding affinity to human ERG channel 19588934

Literature References

PubMed DOI Target Context # Activities
19588934 10.1021/jm900480x Rattus norvegicus 6
19588934 10.1021/jm900480x Histamine H3 receptor 4
19588934 10.1021/jm900480x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine