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Compound Detail

CHEMBL4756814

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CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756814
Phase Preclinical
Structure Type MOL
InChI Key GATDTMAYFGZGAV-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
2.29
ALogP
7
HBA
1
HBD
80.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClN5O2S
MW 405.91
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

Ki 5 meas. best 9.0
IC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 8.27 8.27 5.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.84 6.545 146.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.05 886.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.42 5.42 3763.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.1 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes inc... 33439019
5-hydroxytryptamine receptor 6 IC50 = 5.4 nM 8.27 Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells ... 33439019
5-hydroxytryptamine receptor 1A Ki = 146.0 nM 6.84 Displacement of [3H]-8-OH-DPAT from human 5HT1A expressed in HEK293 cell membran... 33439019
5-hydroxytryptamine receptor 1A Ki = 562.0 nM 6.25 Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membran... 33439019
D(2) dopamine receptor Ki = 886.0 nM 6.05 Displacement of [3H]-raclopride from human D2L expressed in CHO-K1 cell membrane... 33439019
5-hydroxytryptamine receptor 7 Ki = 3763.0 nM 5.42 Displacement of [3H]-5-CT from human 5HT7b expressed in HEK293 cell membranes in... 33439019

Literature References

PubMed DOI Target Context # Activities
33439019 10.1021/acs.jmedchem.0c02009 Unchecked 11
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 6 4
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 1A 4
33439019 10.1021/acs.jmedchem.0c02009 ADMET 4
33439019 10.1021/acs.jmedchem.0c02009 No relevant target 2
33439019 10.1021/acs.jmedchem.0c02009 Rattus norvegicus 2
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 7 1
33439019 10.1021/acs.jmedchem.0c02009 D(2) dopamine receptor 1
33439019 10.1021/acs.jmedchem.0c02009 HepG2 1
33439019 10.1021/acs.jmedchem.0c02009 SH-SY5Y 1
33439019 10.1021/acs.jmedchem.0c02009 Alpha-1A adrenergic receptor 1
33439019 10.1021/acs.jmedchem.0c02009 Beta-1 adrenergic receptor 1
33439019 10.1021/acs.jmedchem.0c02009 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33439019 10.1021/acs.jmedchem.0c02009 Histamine H1 receptor 1
33439019 10.1021/acs.jmedchem.0c02009 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine