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Compound Detail

CHEMBL5425920

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Cc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425920
Phase Preclinical
Structure Type MOL
InChI Key YBWZCNHZSGYCJP-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.14
ALogP
5
HBA
0
HBD
32.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4S
MW 366.53
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.43

Activity Summary

IC50 5 meas. best 6.56
Ki 3 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.67 7.67 21.2 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.69 6.69 205.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.56 6.39 275.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.03 6.03 937.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.98 5.98 1050.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.81 5.755 1560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 21.2 nM 7.67 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(3) dopamine receptor Ki = 205.0 nM 6.69 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 275.0 nM 6.56 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 600.0 nM 6.22 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor IC50 = 937.0 nM 6.03 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 1050.0 nM 5.98 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374
D(2) dopamine receptor IC50 = 1560.0 nM 5.81 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 2010.0 nM 5.7 Antagonist activity at human D2 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