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Compound Detail

CHEMBL5436702

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c1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436702
Phase Preclinical
Structure Type MOL
InChI Key UTXSOICYDAGUJA-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.84
ALogP
5
HBA
0
HBD
32.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
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 -2.41

Activity Summary

EC50 3 meas. best 7.75
IC50 3 meas. best 6.98
Ki 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 9.9 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.75 7.75 17.8 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.53 7.53 29.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.23 7.23 58.5 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.98 6.945 104.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.39 6.39 408.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.07 6.07 849.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 9.9 nM 8.0 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
D(3) dopamine receptor EC50 = 17.8 nM 7.75 Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(2) dopamine receptor EC50 = 29.8 nM 7.53 Agonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(3) dopamine receptor Ki = 58.5 nM 7.23 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(4) dopamine receptor IC50 = 104.0 nM 6.98 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(4) dopamine receptor IC50 = 123.0 nM 6.91 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 408.0 nM 6.39 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374
D(2) dopamine receptor IC50 = 849.0 nM 6.07 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