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Compound Detail

CHEMBL4248491

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O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4248491
Phase Preclinical
Structure Type MOL
InChI Key WFZGNCZPMNZWQB-JOCHJYFZSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
4.81
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O2S2
MW 506.70
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.73

Activity Summary

Ki 5 meas. best 8.4
EC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.4 8.4 4.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.22 8.22 6.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 4.0 nM 8.4 Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes a... 29407591
D(2) dopamine receptor Ki = 6.0 nM 8.22 Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membran... 29407591
5-hydroxytryptamine receptor 1A EC50 = 11.0 nM 7.96 Partial agonist activity at human 5-HT1AR expressed in CHO-K1 cells assessed as ... 29407591
5-hydroxytryptamine receptor 6 Ki = 11.0 nM 7.96 Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes af... 29407591
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membr... 29407591
5-hydroxytryptamine receptor 2A Ki = 26.0 nM 7.58 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell memb... 29407591

Literature References

PubMed DOI Target Context # Activities
29407591 10.1016/j.ejmech.2018.01.002 ADMET 9
29407591 10.1016/j.ejmech.2018.01.002 Rattus norvegicus 4
29407591 10.1016/j.ejmech.2018.01.002 D(2) dopamine receptor 3
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 7 3
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 6 3
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 2A 3
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 1A 3
29407591 10.1016/j.ejmech.2018.01.002 D(3) dopamine receptor 1
29407591 10.1016/j.ejmech.2018.01.002 Unchecked 1

Data from ChEMBL 36 via Core Engine