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Compound Detail

CHEMBL4065568

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Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065568
Phase Preclinical
Structure Type MOL
InChI Key JZITTWLVHKXCFK-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.0
MW (Da)
4.20
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O2S
MW 429.97
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

Ki 5 meas. best 9.22
EC50 1 meas. best 7.25
IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.74 8.74 1.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.48 8.48 3.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.19 8.19 6.4 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.77 7.77 17.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... 28763213
D(2) dopamine receptor Ki = 3.3 nM 8.48 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213
Sodium-dependent serotonin transporter Ki = 5.0 nM 8.3 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 28763213
5-hydroxytryptamine receptor 6 Ki = 6.4 nM 8.19 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... 28763213
Sodium-dependent serotonin transporter IC50 = 17.0 nM 7.77 Inhibition of SERT expressed in rat brain synaptosomes assessed as decrease in i... 28763213
D(2) dopamine receptor EC50 = 56.0 nM 7.25 Agonist activity at human recombinant D2S receptor expressed in HEK-293 cells by... 28763213

Literature References

PubMed DOI Target Context # Activities
28763213 10.1021/acs.jmedchem.7b00839 Mus musculus 8
28763213 10.1021/acs.jmedchem.7b00839 D(2) dopamine receptor 6
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 6 4
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 1A 3
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 7 3
28763213 10.1021/acs.jmedchem.7b00839 Sodium-dependent serotonin transporter 2
28763213 10.1021/acs.jmedchem.7b00839 Muscarinic acetylcholine receptor M1 1
28763213 10.1021/acs.jmedchem.7b00839 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine