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Compound Detail

CHEMBL414628

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COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414628
Phase Preclinical
Structure Type MOL
InChI Key JZKXKHVOIUMWCS-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
2.46
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22IN3O3S
MW 499.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

Ki 13 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.5 9.5 0.3 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.5 9.5 0.3 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.7 6.7 199.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.3 6.3 501.2 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.2 6.2 631.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.2 6.2 631.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.0 6.0 1000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.9 5.9 1258.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.6 5.6 2511.9 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.3162 nM 9.5 Binding affinity against human 5-hydroxytryptamine 6 receptor 11140733
5-hydroxytryptamine receptor 7 Ki = 0.3162 nM 9.5 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
5-hydroxytryptamine receptor 6 Ki = 0.3162 nM 9.5 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 0.3162 nM 9.5 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 1D Ki = 199.53 nM 6.7 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
5-hydroxytryptamine receptor 1A Ki = 501.19 nM 6.3 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
5-hydroxytryptamine receptor 2B Ki = 630.96 nM 6.2 Compound was evaluated for binding affinity against human cloned 5-HT2B receptor... 11140733
5-hydroxytryptamine receptor 2C Ki = 630.96 nM 6.2 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
Alpha-1B adrenergic receptor Ki = 1000.0 nM 6.0 Compound was evaluated for binding affinity against Alpha-1B adrenergic receptor 11140733
D(3) dopamine receptor Ki = 1000.0 nM 6.0 Compound was evaluated for binding affinity against Dopamine receptor D3 in CHO ... 11140733
5-hydroxytryptamine receptor 1B Ki = 1258.93 nM 5.9 Compound was evaluated for binding affinity against human cloned 5-hydroxytrypta... 11140733
D(2) dopamine receptor Ki = 2511.89 nM 5.6 Compound was evaluated for binding affinity against Dopamine receptor D2 in CHO ... 11140733
5-hydroxytryptamine receptor 4 Ki = 3981.07 nM 5.4 Compound was evaluated for the binding affinity against human cloned 5-hydroxytr... 11140733

Literature References

PubMed DOI Target Context # Activities
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 2
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