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Compound Detail

CHEMBL92145

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COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92145
Phase Preclinical
Structure Type MOL
InChI Key PJOARVZMKMVACL-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.65
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

Ki 6 meas. best 7.64
Kd 3 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 7.64 7.64 22.9 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.39 7.39 40.7 3
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 7.13 7.13 74.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 6.72 6.72 190.6 1
Unchecked
CHEMBL612545
 Kd 6.72 6.72 190.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.63 6.63 234.4 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.83 5.83 1479.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 22.91 nM 7.64 In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... 10425088
5-hydroxytryptamine receptor 2A Ki = 40.74 nM 7.39 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 40.74 nM 7.39 In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... 10425088
5-hydroxytryptamine receptor 2A Ki = 40.74 nM 7.39 Kinetic inhibition constant evaluated by measuring serotonergic activity 10966742
5-hydroxytryptamine receptor 2B Kd = 74.13 nM 7.13 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
5-hydroxytryptamine receptor 2A Kd = 190.55 nM 6.72 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
Unchecked Kd = 190.55 nM 6.72 pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... 10425088
5-hydroxytryptamine receptor 2C Ki = 234.42 nM 6.63 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
D(1A) dopamine receptor Ki = 1479.11 nM 5.83 In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in ... 10425088

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
10425088 10.1021/jm981094e 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
10425088 10.1021/jm981094e D(1A) dopamine receptor 1
10425088 10.1021/jm981094e D(2) dopamine receptor 1
10425088 10.1021/jm981094e Unchecked 1
10966742 10.1021/jm000941m 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine