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Compound Detail

CHEMBL238916

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O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238916
Phase Preclinical
Structure Type MOL
InChI Key BFNRVMJMTPNWFK-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.45
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O3S
MW 467.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.76

Activity Summary

Ki 14 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.0 6.975 100.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.0 6.325 100.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.97 6.97 107.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.95 6.95 113.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.82 5.82 1500.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.75 5.75 1756.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.65 5.65 2250.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.65 5.65 2250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 100.0 nM 7.0 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat brain cerebral ... 31547945
5-hydroxytryptamine receptor 1A Ki = 100.0 nM 7.0 Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cell... 33839253
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]-ketanserin from Wistar rat frontal region 5-HT2AR incubated... 33839253
D(3) dopamine receptor Ki = 107.0 nM 6.97 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 17576067
D(3) dopamine receptor Ki = 107.0 nM 6.97 Binding affinity to human D3R 33839253
D(2) dopamine receptor Ki = 113.0 nM 6.95 Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expre... 17576067
D(2) dopamine receptor Ki = 113.0 nM 6.95 Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 1A Ki = 113.0 nM 6.95 Displacement of [3H]-5-OH-DPAT from Wistar rat frontal region 5-HT1AR incubated ... 33839253
Adrenergic receptor alpha-1 Ki = 1500.0 nM 5.82 Binding affinity to human adrenergic receptor alpha1 33839253
D(1B) dopamine receptor Ki = 1756.0 nM 5.75 Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK29... 17576067
D(1B) dopamine receptor Ki = 1756.0 nM 5.75 Binding affinity to human D5R 33839253
5-hydroxytryptamine receptor 2A Ki = 2250.0 nM 5.65 Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar rat brain frontal ... 31547945
5-hydroxytryptamine receptor 2A Ki = 2250.0 nM 5.65 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells 33839253
D(2) dopamine receptor Ki = 2250.0 nM 5.65 Displacement of [3H]-spiperone from DRD2 in rat striatum incubated for 45 mins b... 33839253

Literature References

PubMed DOI Target Context # Activities
17576067 10.1016/j.bmc.2007.06.002 D(2) dopamine receptor 4
17576067 10.1016/j.bmc.2007.06.002 D(1B) dopamine receptor 4
17576067 10.1016/j.bmc.2007.06.002 D(3) dopamine receptor 2
17576067 10.1016/j.bmc.2007.06.002 Unchecked 2
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 1A 2
33839253 10.1016/j.bmcl.2021.128028 D(2) dopamine receptor 2
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 2A 2
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 2A 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 1A 1
33839253 10.1016/j.bmcl.2021.128028 Adrenergic receptor alpha-1 1
33839253 10.1016/j.bmcl.2021.128028 D(3) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 D(4) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 D(1B) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 2C 1
33839253 10.1016/j.bmcl.2021.128028 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine