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Compound Detail

CHEMBL5403504

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COc1cccnc1N1CCN(CCCc2nc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403504
Phase Preclinical
Structure Type MOL
InChI Key BSQJXUKPWMUTBT-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.45
ALogP
6
HBA
0
HBD
41.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4OS
MW 368.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 5 meas. best 8.66
Ki 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.77 8.77 1.7 1
D(4) dopamine receptor
CHEMBL219
 IC50 8.66 8.085 2.2 2
D(2) dopamine receptor
CHEMBL217
 IC50 6.73 6.555 185.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.54 6.54 288.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.32 6.32 474.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.29 6.29 519.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 2.2 nM 8.66 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 30.6 nM 7.51 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 185.0 nM 6.73 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor Ki = 288.0 nM 6.54 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(2) dopamine receptor IC50 = 414.0 nM 6.38 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor IC50 = 474.0 nM 6.32 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 519.0 nM 6.29 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374

Literature References

PubMed DOI Target Context # Activities
37646374 10.1021/acs.jmedchem.3c00734 D(4) dopamine receptor 9
37646374 10.1021/acs.jmedchem.3c00734 D(2) dopamine receptor 9
37646374 10.1021/acs.jmedchem.3c00734 Unchecked 8
37646374 10.1021/acs.jmedchem.3c00734 D(3) dopamine receptor 5

Data from ChEMBL 36 via Core Engine