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Compound Detail

CHEMBL4777550

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O=S(=O)(c1cccc(Cl)c1)n1cnc2c(N3CCNCC3)nccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777550
Phase Preclinical
Structure Type MOL
InChI Key MMZBVOVVPMVDQY-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
1.73
ALogP
7
HBA
1
HBD
80.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN5O2S
MW 377.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.65

Activity Summary

Ki 5 meas. best 8.7
IC50 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 8.18 8.18 6.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.54 6.495 285.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.34 6.34 456.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.18 5.18 6642.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 2.0 nM 8.7 Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes inc... 33439019
5-hydroxytryptamine receptor 6 IC50 = 6.6 nM 8.18 Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells ... 33439019
5-hydroxytryptamine receptor 1A Ki = 285.0 nM 6.54 Displacement of [3H]-8-OH-DPAT from human 5HT1A expressed in HEK293 cell membran... 33439019
5-hydroxytryptamine receptor 1A Ki = 355.0 nM 6.45 Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membran... 33439019
D(2) dopamine receptor Ki = 456.0 nM 6.34 Displacement of [3H]-raclopride from human D2L expressed in CHO-K1 cell membrane... 33439019
5-hydroxytryptamine receptor 7 Ki = 6642.0 nM 5.18 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 4
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 6 4
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 1A 2
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 7 1
33439019 10.1021/acs.jmedchem.0c02009 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine