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Compound Detail

CHEMBL5434856

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COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434856
Phase Preclinical
Structure Type MOL
InChI Key NNGCPQMNTNEUCA-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.51
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3OS
MW 367.52
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.72

Activity Summary

IC50 5 meas. best 6.76
Ki 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.61 7.61 24.8 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.76 6.62 173.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.63 5.235 2340.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.31 5.31 4860.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 5.07 5.07 8460.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.76 4.76 17400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 24.8 nM 7.61 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 173.0 nM 6.76 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 333.0 nM 6.48 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 2340.0 nM 5.63 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor Ki = 4860.0 nM 5.31 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(3) dopamine receptor IC50 = 8460.0 nM 5.07 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 14300.0 nM 4.84 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 17400.0 nM 4.76 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