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Compound Detail

CHEMBL5403610

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Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403610
Phase Preclinical
Structure Type MOL
InChI Key RKWPOXKBYLPBIG-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.75
ALogP
5
HBA
0
HBD
32.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4S
MW 352.51
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.66

Activity Summary

IC50 6 meas. best 8.05
EC50 4 meas. best 7.53
Ki 3 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.05 6.72 8.8 3
D(4) dopamine receptor
CHEMBL219
 EC50 7.53 7.53 29.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.23 7.23 59.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.44 5.125 3660.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 4.88 4.88 13100.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 4.82 4.82 15300.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 4.72 4.72 18900.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.3 4.3 49800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 8.81 nM 8.05 Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(4) dopamine receptor EC50 = 29.5 nM 7.53 Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(4) dopamine receptor Ki = 59.0 nM 7.23 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 328.0 nM 6.48 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 2340.0 nM 5.63 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 3660.0 nM 5.44 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor EC50 = 13100.0 nM 4.88 Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(3) dopamine receptor IC50 = 15300.0 nM 4.82 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 15600.0 nM 4.81 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor EC50 = 18900.0 nM 4.72 Agonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(2) dopamine receptor Ki = 49800.0 nM 4.3 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