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Compound Detail

CHEMBL120903

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O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120903
Phase Preclinical
Structure Type MOL
InChI Key OZMFVKDFRHXPOM-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.65
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25FN2O2
MW 404.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

Ki 4 meas. best 8.04
Kd 3 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 9.2 9.2 0.6 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.04 8.04 9.1 2
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 7.22 7.22 60.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.25 6.25 562.3 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.23 6.23 588.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 0.631 nM 9.2 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Kd = 0.631 nM 9.2 Compound was tested for Antagonistic activity against denuded rat aorta 9934473
5-hydroxytryptamine receptor 2A Ki = 9.12 nM 8.04 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 9.12 nM 8.04 Compound was measured for the inhibition of [3H]ketanserin binding to rat fronta... 9934473
5-hydroxytryptamine receptor 2B Kd = 60.26 nM 7.22 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
D(2) dopamine receptor Ki = 562.34 nM 6.25 Compound was measured for the inhibition of [3H]spiperone binding to striatal me... 9934473
5-hydroxytryptamine receptor 2C Ki = 588.84 nM 6.23 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
9934473 10.1016/s0960-894x(98)00639-8 5-hydroxytryptamine receptor 2A 2
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2B 1
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
9934473 10.1016/s0960-894x(98)00639-8 D(2) dopamine receptor 1
9934473 10.1016/s0960-894x(98)00639-8 Dopamine D2 receptor and serotonin 2a receptor 1

Data from ChEMBL 36 via Core Engine