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Compound Detail

CHEMBL5399689

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Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399689
Phase Preclinical
Structure Type MOL
InChI Key NMYFWYJLWVJPAQ-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
4.81
ALogP
4
HBA
0
HBD
29.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3S
MW 351.52
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.17

Activity Summary

IC50 5 meas. best 7.06
Ki 3 meas. best 7.34
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.34 7.34 45.8 1
D(4) dopamine receptor
CHEMBL219
 IC50 7.06 6.835 87.6 2
D(4) dopamine receptor
CHEMBL219
 EC50 6.82 6.82 150.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.14 5.85 719.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 5.17 5.17 6700.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.16 5.16 6890.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 45.8 nM 7.34 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 87.6 nM 7.06 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor EC50 = 150.0 nM 6.82 Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(4) dopamine receptor IC50 = 248.0 nM 6.61 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 719.0 nM 6.14 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 2780.0 nM 5.56 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor IC50 = 6700.0 nM 5.17 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 6890.0 nM 5.16 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374
D(3) dopamine receptor Ki = 11800.0 nM 4.93 Displacement of [3H]N-methylspiperone from human D3 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