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Compound Detail

CHEMBL320572

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O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320572
Phase Preclinical
Structure Type MOL
InChI Key UUWNMTNBWJAYKN-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.65
ALogP
5
HBA
0
HBD
46.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN2O2S
MW 384.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.43

Activity Summary

Ki 7 meas. best 8.33
Kd 2 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 9.13 9.13 0.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.33 8.1325 4.7 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.95 6.8267 112.2 3
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.24 6.24 575.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 0.7413 nM 9.13 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Ki = 4.677 nM 8.33 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 4.677 nM 8.33 Kinetic inhibition constant evaluated by measuring serotonergic activity 10966742
5-hydroxytryptamine receptor 2A Ki = 11.48 nM 7.94 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 11.75 nM 7.93 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2C Ki = 112.2 nM 6.95 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2C Ki = 144.54 nM 6.84 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2C Ki = 204.17 nM 6.69 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2B Kd = 575.44 nM 6.24 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 8
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2B 3
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 3
11754579 10.1021/jm011014y Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 3
11754579 10.1021/jm011014y Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
10966742 10.1021/jm000941m 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine