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Compound Detail

CHEMBL2021538

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CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021538
Phase Preclinical
Structure Type MOL
InChI Key XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Parent Compound CHEMBL2028033
Active Moiety CHEMBL2028033
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.98
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.90
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 C15H21ClF3NO2S
MW 371.85
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.40

Activity Summary

Ki 6 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.06 7.5 8.7 2
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 8.0 8.0 10.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.2 7.045 63.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 8.7 nM 8.06 In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as r... 7731017
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-... 7731017
D(3) dopamine receptor Ki = 15.0 nM 7.82 In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as... 7731017
5-hydroxytryptamine receptor 1D Ki = 63.0 nM 7.2 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using... 7731017
D(2) dopamine receptor Ki = 115.0 nM 6.94 In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as... 7731017
5-hydroxytryptamine receptor 1D Ki = 130.0 nM 6.89 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using ... 7731017

Literature References

PubMed DOI Target Context # Activities
7731017 10.1021/jm00008a010 Rattus norvegicus 15
7731017 10.1021/jm00008a010 D(2) dopamine receptor 2
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1D 2
7731017 10.1021/jm00008a010 D(3) dopamine receptor 1
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine