Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL333174

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333174
Phase Preclinical
Structure Type MOL
InChI Key SPBXLWNNWOLJEO-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.07
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24FN3O2
MW 417.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 8.93
Kd 3 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 9.5 9.5 0.3 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.93 8.93 1.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.8 8.8 1.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.56 7.4 27.5 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.85 6.85 141.2 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.35 6.35 446.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 0.3162 nM 9.5 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Kd = 0.3162 nM 9.5 Compound was tested for Antagonistic activity against denuded rat aorta 9934473
5-hydroxytryptamine receptor 2A Ki = 1.175 nM 8.93 Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to ... 11754579
5-hydroxytryptamine receptor 2A Ki = 1.585 nM 8.8 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 1.585 nM 8.8 Compound was measured for the inhibition of [3H]ketanserin binding to rat fronta... 9934473
5-hydroxytryptamine receptor 2C Ki = 27.54 nM 7.56 Inhibitory constant on human 5-hydroxytryptamine 2C receptor transfected in to H... 11754579
5-hydroxytryptamine receptor 2C Ki = 57.54 nM 7.24 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
D(2) dopamine receptor Ki = 141.25 nM 6.85 Compound was measured for the inhibition of [3H]spiperone binding to striatal me... 9934473
5-hydroxytryptamine receptor 2B Kd = 446.68 nM 6.35 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 3
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 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 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