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Compound Detail

CHEMBL523245

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Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CNCC[C@H]2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523245
Phase Preclinical
Structure Type MOL
InChI Key HXEXYULSUCMWPN-HZPDHXFCSA-N
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.53
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.71
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 C19H17F3N2
MW 330.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.92 9.92 0.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.54 8.54 2.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.72 7.72 19.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.05 900.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.8 5.8 1600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 350.0 ng.hr.mL-1 Rattus norvegicus
Cmax 451.04 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.12 nM 9.92 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
Adrenergic receptor alpha-1 Ki = 2.9 nM 8.54 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
5-hydroxytryptamine receptor 2C Ki = 19.0 nM 7.72 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 11334570
D(2) dopamine receptor Ki = 900.0 nM 6.05 Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1600.0 nM 5.8 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1600.0 nM 5.8 Inhibition of human ERG channel 19534531

Literature References

PubMed DOI Target Context # Activities
11334570 10.1021/jm0004998 Rattus norvegicus 2
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
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine