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Compound Detail

CHEMBL35057

TIOSPIRONE
🧪 Phase II
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🧪 Phase II
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35057
Name TIOSPIRONE
Phase Phase II
Structure Type MOL
InChI Key ZFZPJDFBJFHYIV-UHFFFAOYSA-N

Known Names

BMY-13859 Tiospirona Tiospirone
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

440.6
MW (Da)
3.91
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -spirone
USAN Year 1987

Extended Properties

Molecular Formula C24H32N4O2S
MW 440.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 9.4
Ki 6 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.4 9.4 0.4 1
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)
CHEMBL2111406
 Ki 9.24 9.24 0.6 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.24 9.24 0.6 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.83 8.825 1.5 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.7 8.7 2.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.68 8.675 2.1 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.54 8.145 2.9 2
D(2) dopamine receptor
CHEMBL339
 IC50 8.08 7.87 8.4 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 0.4 nM 9.4 Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cort... 1683407
5-hydroxytryptamine receptor 2A Ki = 0.5754 nM 9.24 Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor 8568801
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) Ki = 0.58 nM 9.24 Relative binding affinity for D2 receptor and 5-hydroxytryptamine 2A receptor, r... 8568801
Adrenergic receptor alpha-1 Ki = 1.479 nM 8.83 Displacement of [3H]prazosin from rat brain Alpha-1 adrenergic receptor 8568801
Adrenergic receptor alpha-1 Ki = 1.5 nM 8.82 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat brain 8568801
Serotonin 2 (5-HT2) receptor IC50 = 2.0 nM 8.7 Compound was measured for affinity at 5-hydroxytryptamine 2 receptor in rat cort... 1672156
D(2) dopamine receptor Ki = 2.1 nM 8.68 Displacement of [3H]NPA from rat brain Dopamine receptor D2 8568801
D(2) dopamine receptor Ki = 2.138 nM 8.67 Displacement of [3H]NPA from rat brain Dopamine receptor D2 8568801
5-hydroxytryptamine receptor 1A IC50 = 2.85 nM 8.54 Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tiss... 1683407
D(2) dopamine receptor IC50 = 8.4 nM 8.08 Binding affinity against Dopamine receptor D2 receptor of rat corpus striatal ti... 1683407
5-hydroxytryptamine receptor 1A IC50 = 18.0 nM 7.75 Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radiolig... 1672156
D(2) dopamine receptor IC50 = 22.0 nM 7.66 Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spir... 1672156
Adrenergic receptor alpha-1 IC50 = 47.0 nM 7.33 Binding affinity against Alpha-1 adrenergic receptor of rat cerebral cortex with... 1683407

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
1672156 10.1021/jm00107a028 Rattus norvegicus 7
8568801 10.1021/jm950625l Rattus norvegicus 5
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
8568801 10.1021/jm950625l Unchecked 3
- 10.6019/CHEMBL4651402 Vero C1008 2
8568801 10.1021/jm950625l Adrenergic receptor alpha-1 2
8568801 10.1021/jm950625l 5-hydroxytryptamine receptor 2A 2
8568801 10.1021/jm950625l D(2) dopamine receptor 2
1683407 10.1021/jm00115a024 Rattus norvegicus 2
8568801 10.1021/jm950625l Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
1683407 10.1021/jm00115a024 Unchecked 1
1672156 10.1021/jm00107a028 Mus musculus 1
1672156 10.1021/jm00107a028 5-hydroxytryptamine receptor 1A 1
1672156 10.1021/jm00107a028 Serotonin 2 (5-HT2) receptor 1
1672156 10.1021/jm00107a028 D(2) dopamine receptor 1
1683407 10.1021/jm00115a024 Adrenergic receptor alpha-1 1
1683407 10.1021/jm00115a024 5-hydroxytryptamine receptor 2A 1
1683407 10.1021/jm00115a024 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine