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Compound Detail

CHEMBL157910

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COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157910
Phase Preclinical
Structure Type MOL
InChI Key ILTMQKYWOPLCSC-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

450.8
MW (Da)
3.87
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18Cl3N3O3S
MW 450.78
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.7 5.7 1995.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.4 5.4 3981.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2450.0 uM min uM-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
F 80.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.995 nM 8.7 Binding affinity against human 5-hydroxytryptamine 6 receptor 11140733
5-hydroxytryptamine receptor 7 Ki = 1.995 nM 8.7 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
5-hydroxytryptamine receptor 2C Ki = 1000.0 nM 6.0 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
5-hydroxytryptamine receptor 2B Ki = 1995.26 nM 5.7 Compound was evaluated for binding affinity against human cloned 5-HT2B receptor... 11140733
5-hydroxytryptamine receptor 1A Ki = 3981.07 nM 5.4 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733

Literature References

PubMed DOI Target Context # Activities
11140733 10.1016/s0960-894x(00)00597-7 Rattus norvegicus 4
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 6 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 1A 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 1B 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 1D 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 1E 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 1F 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 2A 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 2B 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 2C 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 4 1
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 7 1
11140733 10.1016/s0960-894x(00)00597-7 Alpha-1B adrenergic receptor 1
11140733 10.1016/s0960-894x(00)00597-7 D(2) dopamine receptor 1
11140733 10.1016/s0960-894x(00)00597-7 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine