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Compound Detail

CHEMBL38409

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O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38409
Phase Preclinical
Structure Type MOL
InChI Key ZWXUIJOENHRFLU-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.27
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O2S
MW 448.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

Ki 5 meas. best 8.0
IC50 3 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 9.16 9.16 0.7 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 9.12 9.12 0.8 1
D(2) dopamine receptor
CHEMBL339
 IC50 8.04 8.04 9.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.94 6.94 114.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor IC50 = 0.69 nM 9.16 Inhibition of [3H]ketanserin binding at 5-hydroxytryptamine 2 receptor from rat ... 8568802
5-hydroxytryptamine receptor 1A IC50 = 0.76 nM 9.12 Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor... 8568802
D(2) dopamine receptor IC50 = 9.2 nM 8.04 Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata. 8568802
D(2) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 32247749
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell... 32247749
5-hydroxytryptamine receptor 2A Ki = 24.0 nM 7.62 Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ... 32247749
5-hydroxytryptamine receptor 7 Ki = 114.0 nM 6.94 Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell mem... 32247749
5-hydroxytryptamine receptor 6 Ki = 160.0 nM 6.8 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membr... 32247749

Literature References

PubMed DOI Target Context # Activities
8568802 10.1021/jm9502201 D(2) dopamine receptor 1
8568802 10.1021/jm9502201 5-hydroxytryptamine receptor 1A 1
8568802 10.1021/jm9502201 Serotonin 2 (5-HT2) receptor 1
8568802 10.1021/jm9502201 Mus musculus 1
32247749 10.1016/j.bmc.2020.115459 D(2) dopamine receptor 1
32247749 10.1016/j.bmc.2020.115459 5-hydroxytryptamine receptor 1A 1
32247749 10.1016/j.bmc.2020.115459 5-hydroxytryptamine receptor 2A 1
32247749 10.1016/j.bmc.2020.115459 5-hydroxytryptamine receptor 6 1
32247749 10.1016/j.bmc.2020.115459 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine