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Compound Detail

CHEMBL3321791

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OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321791
Phase Preclinical
Structure Type MOL
InChI Key QOECKZUXJGSVMP-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

406.0
MW (Da)
5.48
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClFNOS
MW 405.97
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

Ki 16 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.09 8.09 8.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.57 7.57 27.0 1
D(4) dopamine receptor
CHEMBL3361
 Ki 7.55 7.55 28.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.15 7.15 70.8 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.64 6.64 227.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.57 6.57 270.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.54 6.54 285.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.29 6.29 510.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.29 6.29 509.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.04 6.04 917.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.92 5.92 1207.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.73 5.73 1861.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 8.128 nM 8.09 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 8.1 nM 8.09 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
D(3) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 25070422
5-hydroxytryptamine receptor 1A Ki = 13.0 nM 7.89 Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillatio... 25070422
D(2) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 25070422
D(4) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 25070422
Sigma non-opioid intracellular receptor 1 Ki = 71.0 nM 7.15 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 70.79 nM 7.15 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sodium-dependent serotonin transporter Ki = 227.0 nM 6.64 Displacement of [3H]Citalopram from human Serotonin transporter by liquid scinti... 25070422
5-hydroxytryptamine receptor 2B Ki = 270.0 nM 6.57 Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation count... 25070422
Sodium-dependent dopamine transporter Ki = 285.0 nM 6.54 Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintilla... 25070422
5-hydroxytryptamine receptor 2A Ki = 509.0 nM 6.29 Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillatio... 25070422
Sodium-dependent noradrenaline transporter Ki = 510.0 nM 6.29 Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid s... 25070422
5-hydroxytryptamine receptor 7 Ki = 917.0 nM 6.04 Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counti... 25070422
Histamine H1 receptor Ki = 1207.0 nM 5.92 Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scinti... 25070422
5-hydroxytryptamine receptor 2C Ki = 1861.0 nM 5.73 Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation... 25070422

Literature References

PubMed DOI Target Context # Activities
30737135 10.1016/j.bmc.2019.01.035 Sigma intracellular receptor 2 2
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 2
25070422 10.1016/j.bmcl.2014.07.018 Rattus norvegicus 2
25070422 10.1016/j.bmcl.2014.07.018 Histamine H1 receptor 1
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1
25070422 10.1016/j.bmcl.2014.07.018 Mus musculus 1
25070422 10.1016/j.bmcl.2014.07.018 Sodium-dependent serotonin transporter 1
25070422 10.1016/j.bmcl.2014.07.018 Sodium-dependent noradrenaline transporter 1
25070422 10.1016/j.bmcl.2014.07.018 Sodium-dependent dopamine transporter 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 1A 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 2C 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 2B 1
25070422 10.1016/j.bmcl.2014.07.018 D(4) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 D(3) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 D(2) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 7 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine