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Compound Detail

CHEMBL4463030

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O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463030
Phase Preclinical
Structure Type MOL
InChI Key ATEBFGWCGSVURN-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.23
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N3O3S
MW 495.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

Ki 5 meas. best 8.15
EC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.15 8.15 7.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.6 7.6 25.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.28 7.28 52.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.25 7.25 56.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.24 7.24 58.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.78 6.78 167.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 7.0 nM 8.15 Displacement of [3H]raclopride from full length human cloned D2L receptor expres... 31547945
5-hydroxytryptamine receptor 1A Ki = 25.0 nM 7.6 Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... 31547945
5-hydroxytryptamine receptor 6 Ki = 52.0 nM 7.28 Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 ... 31547945
5-hydroxytryptamine receptor 1A EC50 = 56.0 nM 7.25 Agonist activity at human 5 HT1A receptor expressed in HEK293 cells assessed as ... 31547945
5-hydroxytryptamine receptor 7 Ki = 58.0 nM 7.24 Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK2... 31547945
5-hydroxytryptamine receptor 2A Ki = 167.0 nM 6.78 Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expr... 31547945

Literature References

PubMed DOI Target Context # Activities
31547945 10.1016/j.bmcl.2019.126667 D(2) dopamine receptor 2
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 1A 2
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 2A 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 6 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 7 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