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Compound Detail

CHEMBL2113667

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c1ccc(CCN2[C@@H]3CC[C@H]2CC(c2c(-c4ccccc4)[nH]c4ccccc24)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113667
Phase Preclinical
Structure Type MOL
InChI Key QOUVFTQPYVSKEQ-QILAJZQNSA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
6.79
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2
MW 406.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.14

Activity Summary

Ki 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.92 8.92 1.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 7.75 7.75 18.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.6 6.6 250.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.4 6.4 400.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 126.0 ng.hr.mL-1 Rattus norvegicus
Cmax 516.52 nM Rattus norvegicus
F 18.0 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.2 nM 8.92 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 18.0 nM 7.75 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Adrenergic receptor alpha-1 Ki = 250.0 nM 6.6 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
5-hydroxytryptamine receptor 2C Ki = 400.0 nM 6.4 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 11334570
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... 11334570

Literature References

PubMed DOI Target Context # Activities
11334570 10.1021/jm0004998 Rattus norvegicus 3
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2A 1
11334570 10.1021/jm0004998 D(2) dopamine receptor 1
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2C 1
11334570 10.1021/jm0004998 Adrenergic receptor alpha-1 1
11334570 10.1021/jm0004998 Voltage-gated inwardly rectifying potassium channel KCNH2 1
11334570 10.1021/jm0004998 ADMET 1

Data from ChEMBL 36 via Core Engine