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Compound Detail

CHEMBL1774538

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COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774538
Phase Preclinical
Structure Type MOL
InChI Key DSOWHOSHPUSGFM-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
4.19
ALogP
5
HBA
1
HBD
44.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28FN3O2S
MW 441.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.63

Activity Summary

Ki 4 meas. best 8.42
IC50 3 meas. best 7.08
EC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.42 8.42 3.8 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.08 6.285 83.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.86 6.86 139.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.62 6.62 241.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.38 6.38 421.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 6.36 6.36 440.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.52 5.52 3030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.8 nM 8.42 Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... 21495689
D(3) dopamine receptor IC50 = 83.0 nM 7.08 Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assess... 21495689
5-hydroxytryptamine receptor 1A Ki = 139.0 nM 6.86 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 21495689
D(2) dopamine receptor Ki = 241.0 nM 6.62 Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... 21495689
D(2) dopamine receptor IC50 = 421.0 nM 6.38 Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assess... 21495689
5-hydroxytryptamine receptor 1A EC50 = 440.0 nM 6.36 Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS bin... 21495689
5-hydroxytryptamine receptor 2A Ki = 3030.0 nM 5.52 Displacement of [125I]DOI from 5HT2A receptor 21495689
D(3) dopamine receptor IC50 = 3210.0 nM 5.49 Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells asse... 21495689

Literature References

PubMed DOI Target Context # Activities
21495689 10.1021/jm200288r D(3) dopamine receptor 3
21495689 10.1021/jm200288r 5-hydroxytryptamine receptor 1A 3
21495689 10.1021/jm200288r D(2) dopamine receptor 2
21495689 10.1021/jm200288r 5-hydroxytryptamine receptor 2A 1
21495689 10.1021/jm200288r D(4) dopamine receptor 1
21495689 10.1021/jm200288r Unchecked 1

Data from ChEMBL 36 via Core Engine