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Compound Detail

CHEMBL4470487

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O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470487
Phase Preclinical
Structure Type MOL
InChI Key OUHWYWVRNFHIJL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
2.00
ALogP
7
HBA
0
HBD
86.7
PSA (Ų)
0.59
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 C21H27N5O3S
MW 429.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

Ki 10 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.62 7.62 24.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.46 6.53 35.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.29 7.29 51.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.98 6.11 104.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.74 6.74 183.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... 31547945
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cell... 33839253
5-hydroxytryptamine receptor 7 Ki = 35.0 nM 7.46 Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK2... 31547945
D(2) dopamine receptor Ki = 51.0 nM 7.29 Displacement of [3H]raclopride from full length human cloned D2L receptor expres... 31547945
D(2) dopamine receptor Ki = 51.0 nM 7.29 Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 6 Ki = 104.0 nM 6.98 Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 ... 31547945
5-hydroxytryptamine receptor 2A Ki = 183.0 nM 6.74 Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expr... 31547945
5-hydroxytryptamine receptor 2A Ki = 183.0 nM 6.74 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells 33839253
5-hydroxytryptamine receptor 7 Ki = 2515.0 nM 5.6 Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 6 Ki = 5708.0 nM 5.24 Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells 33839253

Literature References

PubMed DOI Target Context # Activities
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 2A 1
31547945 10.1016/j.bmcl.2019.126667 D(2) dopamine receptor 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 1A 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 5-hydroxytryptamine receptor 1A 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 7 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 6 1
33839253 10.1016/j.bmcl.2021.128028 Adrenergic receptor alpha-1 1
33839253 10.1016/j.bmcl.2021.128028 D(2) dopamine receptor 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 2A 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