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Compound Detail

CHEMBL310734

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O=C(CCCN1CCN(CC2CC(=O)c3ccccc3C2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310734
Phase Preclinical
Structure Type MOL
InChI Key WIVGCTVBLDUZMD-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.85
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN2O2
MW 408.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

Ki 9 meas. best 7.75
Kd 5 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.75 7.75 17.8 3
D(2) dopamine receptor
CHEMBL339
 Ki 7.6 7.6 25.1 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 7.27 7.27 53.7 1
Rattus norvegicus
CHEMBL376
 Kd 7.27 7.0967 53.7 3
Unchecked
CHEMBL612545
 Kd 7.27 7.27 53.7 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.25 7.25 56.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.94 6.94 114.8 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.42 6.42 380.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 17.78 nM 7.75 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 17.78 nM 7.75 In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... 10425088
5-hydroxytryptamine receptor 2A Ki = 17.78 nM 7.75 Kinetic inhibition constant evaluated by measuring serotonergic activity 10966742
D(2) dopamine receptor Ki = 25.12 nM 7.6 Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding t... 1676759
D(2) dopamine receptor Ki = 25.12 nM 7.6 In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... 10425088
5-hydroxytryptamine receptor 2A Kd = 53.7 nM 7.27 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
Rattus norvegicus Kd = 53.7 nM 7.27 Compound was evaluated for the pA2 values against Dopamine (DA)-induced contract... 1676759
Unchecked Kd = 53.7 nM 7.27 pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... 10425088
Rattus norvegicus Kd = 53.7 nM 7.27 Tested for the antagonistic activity against serotonin-induced contractions in r... -
Serotonin 2 (5-HT2) receptor Ki = 56.23 nM 7.25 Tested for the binding affinity towards 5-HT2 receptor measured by [3H]ketanseri... -
5-hydroxytryptamine receptor 2A Ki = 114.82 nM 6.94 Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to ... 11754579
Rattus norvegicus Kd = 177.83 nM 6.75 Compound was evaluated for the pA2 values against Norepinephrine (NE)-induced co... 1676759
D(1A) dopamine receptor Ki = 380.19 nM 6.42 Compound was evaluated for its affinity (pKi) to inhibit [3H]SCH-23390 binding t... 1676759
D(1A) dopamine receptor Ki = 380.19 nM 6.42 In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor... 10425088

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 3
10425088 10.1021/jm981094e Unchecked 2
1676759 10.1021/jm00111a046 Rattus norvegicus 2
- 10.1016/S0960-894X(01)81054-4 Serotonin 2 (5-HT2) receptor 1
- 10.1016/S0960-894X(01)81054-4 Rattus norvegicus 1
10966742 10.1021/jm000941m 5-hydroxytryptamine receptor 2A 1
10425088 10.1021/jm981094e 5-hydroxytryptamine receptor 2A 1
10425088 10.1021/jm981094e D(2) dopamine receptor 1
10425088 10.1021/jm981094e D(1A) dopamine receptor 1
1676759 10.1021/jm00111a046 Unchecked 1
1676759 10.1021/jm00111a046 Mus musculus 1
1676759 10.1021/jm00111a046 D(1A) dopamine receptor 1
1676759 10.1021/jm00111a046 D(2) dopamine receptor 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 1
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 1
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine