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Compound Detail

CHEMBL5400983

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Clc1ccc2sc(CCCN3CCN(c4ccccn4)CC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400983
Phase Preclinical
Structure Type MOL
InChI Key AZNYLBLMCWHLSK-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.9
MW (Da)
4.10
ALogP
5
HBA
0
HBD
32.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4S
MW 372.93
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.72

Activity Summary

IC50 4 meas. best 6.42
Ki 3 meas. best 7.94
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.94 7.94 11.5 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.42 6.255 377.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.81 5.81 1550.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 4.94 4.94 11600.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.85 4.85 14000.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 11.5 nM 7.94 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 377.0 nM 6.42 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 816.0 nM 6.09 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor Ki = 1550.0 nM 5.81 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(2) dopamine receptor IC50 = 11600.0 nM 4.94 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 14000.0 nM 4.85 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374
D(3) dopamine receptor IC50 = 24000.0 nM 4.62 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 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