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Compound Detail

CHEMBL3759205

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CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759205
Phase Preclinical
Structure Type MOL
InChI Key DZLVUHJQAQTQCL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.30
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.66
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 C24H31FN2O3S
MW 446.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.22 7.22 60.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.01 7.01 98.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.47 6.47 339.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.25 6.25 559.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.89 5.89 1295.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.0 nM 9.0 Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells a... 26698537
D(2) dopamine receptor Ki = 60.0 nM 7.22 Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cell... 26698537
5-hydroxytryptamine receptor 1A Ki = 98.0 nM 7.01 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... 26698537
Adrenergic receptor alpha-1 Ki = 339.0 nM 6.47 Displacement of [3H]-prazosin from human alpha1 adrenoceptor expressed in HEK293... 26698537
5-hydroxytryptamine receptor 6 Ki = 559.0 nM 6.25 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells aft... 26698537
5-hydroxytryptamine receptor 2A Ki = 1295.0 nM 5.89 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 c... 26698537

Literature References

PubMed DOI Target Context # Activities
26698537 10.1016/j.ejmech.2015.11.040 Mus musculus 18
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 7 4
26698537 10.1016/j.ejmech.2015.11.040 Rattus norvegicus 2
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 1A 1
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 2A 1
26698537 10.1016/j.ejmech.2015.11.040 5-hydroxytryptamine receptor 6 1
26698537 10.1016/j.ejmech.2015.11.040 D(2) dopamine receptor 1
26698537 10.1016/j.ejmech.2015.11.040 Adrenergic receptor alpha-1 1
26698537 10.1016/j.ejmech.2015.11.040 Unchecked 1

Data from ChEMBL 36 via Core Engine