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Compound Detail

CHEMBL95112

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O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95112
Phase Preclinical
Structure Type MOL
InChI Key AFYKQUVNHCGGNK-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
3.91
ALogP
5
HBA
0
HBD
40.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN2O2S
MW 414.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

Ki 5 meas. best 7.37
Kd 2 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 7.63 7.63 23.4 1
Unchecked
CHEMBL612545
 Kd 7.63 7.63 23.4 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.37 7.37 42.7 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.58 6.58 263.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.49 6.49 323.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 23.44 nM 7.63 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
Unchecked Kd = 23.44 nM 7.63 pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... 10425088
5-hydroxytryptamine receptor 2A Ki = 42.66 nM 7.37 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 42.66 nM 7.37 In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... 10425088
D(2) dopamine receptor Ki = 263.03 nM 6.58 In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... 10425088
D(1A) dopamine receptor Ki = 323.59 nM 6.49 In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in ... 10425088
5-hydroxytryptamine receptor 2C Ki = 1258.93 nM 5.9 In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... 10425088

Literature References

PubMed DOI Target Context # Activities
10425088 10.1021/jm981094e 5-hydroxytryptamine receptor 2A 3
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
10425088 10.1021/jm981094e Mus musculus 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 5-hydroxytryptamine receptor 2C 1
10425088 10.1021/jm981094e Unchecked 1

Data from ChEMBL 36 via Core Engine