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Compound Detail

CHEMBL147431

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Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147431
Phase Preclinical
Structure Type MOL
InChI Key HMDHSUIMQILHRP-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.37
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2NO
MW 343.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

Ki 7 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.14 9.14 0.7 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.62 8.62 2.4 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.96 6.96 110.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.62 6.62 240.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.35 6.35 450.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.72 nM 9.14 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2A Ki = 2.4 nM 8.62 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 110.0 nM 6.96 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 110.0 nM 6.96 Inhibition of human ERG channel 19534531
Adrenergic receptor alpha-1 Ki = 240.0 nM 6.62 Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece... 11784153
5-hydroxytryptamine receptor 2C Ki = 450.0 nM 6.35 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
D(2) dopamine receptor Ki = 750.0 nM 6.12 Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re... 11784153

Literature References

PubMed DOI Target Context # Activities
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2A 2
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2C 1
11784153 10.1021/jm011030v D(2) dopamine receptor 1
11784153 10.1021/jm011030v Adrenergic receptor alpha-1 1
11784153 10.1021/jm011030v 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