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Compound Detail

CHEMBL95104

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O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95104
Phase Preclinical
Structure Type MOL
InChI Key QEGMGDYIJDZJCI-OAQYLSRUSA-N
13
Targets
17
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.1
MW (Da)
4.91
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN3O3S
MW 488.05
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.28

Activity Summary

Ki 17 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.7 8.6475 2.0 4
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.6 7.6 25.1 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.2 7.2 63.1 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.04 7.04 91.2 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.74 6.74 182.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.66 6.66 218.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.6 6.425 250.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.57 6.57 269.1 1
Unchecked
CHEMBL612545
 Ki 6.25 6.25 562.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.2 6.2 631.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.07 6.07 851.1 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.72 5.72 1905.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.0 mL.min-1.kg-1 Rattus norvegicus
F 16.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.995 nM 8.7 Compound was tested for its binding affinity in 5-hydroxytryptamine 7 receptor (... 12392747
5-hydroxytryptamine receptor 7 Ki = 1.99 nM 8.7 Binding affinity for rat serotonin 5-HT7 receptor expressed in Sf9 cells using [... 15664850
5-hydroxytryptamine receptor 7 Ki = 2.0 nM 8.7 Displacement of [3H]5-CT from recombinant human 5-HT7 receptor expressed in COS-... 29910079
5-hydroxytryptamine receptor 7 Ki = 2.0 nM 8.7 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 3.2 nM 8.49 Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells a... 22926225
5-hydroxytryptamine receptor 1D Ki = 25.12 nM 7.6 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
5-hydroxytryptamine receptor 2A Ki = 63.1 nM 7.2 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
5-hydroxytryptamine receptor 2B Ki = 91.2 nM 7.04 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
5-hydroxytryptamine receptor 5A Ki = 181.97 nM 6.74 Compound was tested for its binding affinity in 5-hydroxytryptamine 5A receptor ... 12392747
Alpha-1A adrenergic receptor Ki = 218.78 nM 6.66 Compound was tested for its binding affinity for Alpha 1B adrenergic receptor 12392747
5-hydroxytryptamine receptor 1A Ki = 250.0 nM 6.6 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... 22926225
5-hydroxytryptamine receptor 2C Ki = 269.15 nM 6.57 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
5-hydroxytryptamine receptor 1A Ki = 562.34 nM 6.25 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
Unchecked Ki = 562.0 nM 6.25 Binding affinity for rat serotonin 5-HT1A receptor using [3H]8-OH-DPAT as radiol... 15664850
5-hydroxytryptamine receptor 1B Ki = 630.96 nM 6.2 Compound was tested for its binding affinity for human cloned 5-hydroxytryptamin... 12392747
5-hydroxytryptamine receptor 6 Ki = 851.14 nM 6.07 Compound was tested for its binding affinity in 5-hydroxytryptamine 6 receptor (... 12392747
5-hydroxytryptamine receptor 4 Ki = 1905.46 nM 5.72 Compound was tested for its binding affinity for 5-hydroxytryptamine 4 receptor 12392747

Literature References

PubMed DOI Target Context # Activities
12392747 10.1016/s0960-894x(02)00690-x Rattus norvegicus 4
15664850 10.1016/j.bmcl.2004.11.013 5-hydroxytryptamine receptor 7 2
15664850 10.1016/j.bmcl.2004.11.013 Unchecked 2
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 5A 1
29910079 10.1016/j.bmcl.2018.06.019 5-hydroxytryptamine receptor 7 1
22926225 10.1016/j.ejmech.2012.07.043 5-hydroxytryptamine receptor 1A 1
22926225 10.1016/j.ejmech.2012.07.043 5-hydroxytryptamine receptor 7 1
12392747 10.1016/s0960-894x(02)00690-x Alpha-1A adrenergic receptor 1
12392747 10.1016/s0960-894x(02)00690-x Cavia porcellus 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 7 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 6 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 4 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 2C 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 2B 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 2A 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 1F 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 1E 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 1D 1
12392747 10.1016/s0960-894x(02)00690-x 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine