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Compound Detail

CHEMBL343282

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CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343282
Phase Preclinical
Structure Type MOL
InChI Key YSCQLSNJEINTEZ-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

346.9
MW (Da)
4.66
ALogP
3
HBA
1
HBD
15.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN2S
MW 346.93
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

IC50 16 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.08 8.0967 0.8 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.0 7.8933 1.0 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.15 7.1367 7.1 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.6 7.6 25.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.57 6.1217 27.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.84 nM 9.08 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 1.0 nM 9.0 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(1A) dopamine receptor IC50 = 1.4 nM 8.85 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 1.9 nM 8.72 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 7.1 nM 8.15 Binding affinity against dopamine receptor D2 7473566
D(2) dopamine receptor IC50 = 8.2 nM 8.09 Binding affinity against dopamine receptor D2 7473566
Adrenergic receptor alpha-1 IC50 = 25.0 nM 7.6 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
Rattus norvegicus IC50 = 27.0 nM 7.57 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 73.0 nM 7.14 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
D(1A) dopamine receptor IC50 = 440.0 nM 6.36 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 1100.0 nM 5.96 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
Rattus norvegicus IC50 = 2000.0 nM 5.7 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 2700.0 nM 5.57 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 4000.0 nM 5.4 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 4500.0 nM 5.35 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
D(2) dopamine receptor IC50 = 6700.0 nM 5.17 Binding affinity against dopamine receptor D2 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 Rattus norvegicus 8
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 5
7473566 10.1021/jm00022a004 D(2) dopamine receptor 5
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 4
7473566 10.1021/jm00022a004 5-hydroxytryptamine receptor 2A 3
7473566 10.1021/jm00022a004 Adrenergic receptor alpha-1 3
7473566 10.1021/jm00022a004 Mus musculus 2
7473566 10.1021/jm00022a004 Dopamine D1 and D2 receptor 1

Data from ChEMBL 36 via Core Engine