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Compound Detail

CHEMBL4080369

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Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080369
Phase Preclinical
Structure Type MOL
InChI Key OFJQZOJUBWFTCD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
4.98
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.47
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 C24H28ClN3O2S
MW 458.03
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

Ki 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.6 8.6 2.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.41 8.41 3.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.22 8.22 6.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.16 7.16 70.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 2.5 nM 8.6 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213
Sodium-dependent serotonin transporter Ki = 3.9 nM 8.41 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 28763213
5-hydroxytryptamine receptor 1A Ki = 6.0 nM 8.22 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... 28763213
5-hydroxytryptamine receptor 7 Ki = 70.0 nM 7.16 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
5-hydroxytryptamine receptor 6 Ki = 210.0 nM 6.68 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... 28763213

Literature References

PubMed DOI Target Context # Activities
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 5-hydroxytryptamine receptor 6 3
28763213 10.1021/acs.jmedchem.7b00839 D(2) dopamine receptor 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