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Compound Detail

CHEMBL121744

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COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121744
Phase Preclinical
Structure Type MOL
InChI Key IHQJQJGQVPNKSI-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
3.74
ALogP
4
HBA
1
HBD
48.6
PSA (Ų)
0.74
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 C24H27N3O2
MW 389.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

Ki 4 meas. best 6.2
Kd 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.8 6.8 158.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 6.5 6.5 316.2 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.2 6.2 631.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.92 5.92 1202.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.81 5.81 1548.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Kd = 158.49 nM 6.8 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
5-hydroxytryptamine receptor 2A Kd = 316.23 nM 6.5 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Kd = 316.23 nM 6.5 Compound was tested for Antagonistic activity against denuded rat aorta 9934473
5-hydroxytryptamine receptor 2A Ki = 630.96 nM 6.2 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 630.96 nM 6.2 Compound was measured for the inhibition of [3H]ketanserin binding to rat fronta... 9934473
5-hydroxytryptamine receptor 2C Ki = 1202.26 nM 5.92 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
D(2) dopamine receptor Ki = 1548.82 nM 5.81 Compound was measured for the inhibition of [3H]spiperone binding to striatal me... 9934473

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