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Compound Detail

CHEMBL4565558

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COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565558
Phase Preclinical
Structure Type MOL
InChI Key JGZRPGFDKODUGU-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.22
ALogP
6
HBA
0
HBD
70.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4S
MW 457.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

Ki 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.0 8.105 1.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.0 7.52 10.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.98 6.98 105.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.12 6.12 764.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.11 6.11 779.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cell... 33839253
D(2) dopamine receptor Ki = 61.0 nM 7.21 Displacement of [3H]raclopride from full length human cloned D2L receptor expres... 31547945
5-hydroxytryptamine receptor 1A Ki = 91.0 nM 7.04 Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... 31547945
5-hydroxytryptamine receptor 7 Ki = 105.0 nM 6.98 Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 2A Ki = 764.0 nM 6.12 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells 33839253
5-hydroxytryptamine receptor 6 Ki = 779.0 nM 6.11 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 D(2) dopamine receptor 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 1A 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