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Compound Detail

CHEMBL3344458

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CCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344458
Phase Preclinical
Structure Type MOL
InChI Key RJSAZDFVYLKJQV-KRWDZBQOSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
4.46
ALogP
4
HBA
1
HBD
32.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO2S
MW 343.49
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.49

Activity Summary

Ki 4 meas. best 7.75
IC50 2 meas. best 6.22
EC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.75 7.75 17.6 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.4 7.4 39.9 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.21 7.21 62.2 1
D(1A) dopamine receptor
CHEMBL2056
 IC50 6.22 6.22 600.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.07 6.07 850.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.06 6.06 863.8 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 17.61 nM 7.75 Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in H... 25308766
D(3) dopamine receptor Ki = 39.86 nM 7.4 Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in H... 25308766
D(1A) dopamine receptor Ki = 62.19 nM 7.21 Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HE... 25308766
D(1A) dopamine receptor IC50 = 600.0 nM 6.22 Antagonist activity at D1 receptor (unknown origin) after 40 mins by [35S]GTP-ga... 25308766
5-hydroxytryptamine receptor 1A EC50 = 850.0 nM 6.07 Agonist activity at 5HT1A receptor (unknown origin) after 20 mins by [35S]GTP-ga... 25308766
5-hydroxytryptamine receptor 1A Ki = 863.8 nM 6.06 Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected i... 25308766
D(2) dopamine receptor IC50 = 910.0 nM 6.04 Antagonist activity at D2 receptor (unknown origin) after 40 mins by [35S]GTP-ga... 25308766

Literature References

PubMed DOI Target Context # Activities
25308766 10.1016/j.bmc.2014.09.024 D(1A) dopamine receptor 3
25308766 10.1016/j.bmc.2014.09.024 D(2) dopamine receptor 3
25308766 10.1016/j.bmc.2014.09.024 5-hydroxytryptamine receptor 1A 3
25308766 10.1016/j.bmc.2014.09.024 D(3) dopamine receptor 2
25308766 10.1016/j.bmc.2014.09.024 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine