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Compound Detail

CHEMBL67284

ISOCLOTHIAPINE
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CN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67284
Name ISOCLOTHIAPINE
Phase Preclinical
Structure Type MOL
InChI Key KPQVFXHERXUYEX-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

343.9
MW (Da)
4.13
ALogP
4
HBA
0
HBD
18.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3S
MW 343.88
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.09

Activity Summary

Ki 9 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.39 8.385 4.1 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.25 8.25 5.6 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.52 7.52 30.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 6.62 6.62 239.9 2
Histamine H4 receptor
CHEMBL3759
 Ki 5.69 5.69 2041.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 4.1 nM 8.39 In vitro binding affinity against rat 5-hydroxytryptamine 2 receptor. 8101877
Serotonin 2 (5-HT2) receptor Ki = 4.169 nM 8.38 Binding affinity against serotonin 5-hydroxytryptamine 2 receptor 7907148
Muscarinic acetylcholine receptor Ki = 5.6 nM 8.25 In vitro binding affinity against Muscarinic acetylcholine receptors in rat brai... 8101877
Muscarinic acetylcholine receptor Ki = 5.623 nM 8.25 Binding affinity against muscarinic (M) receptor 7907148
D(2) dopamine receptor Ki = 30.0 nM 7.52 In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue. 8101877
D(2) dopamine receptor Ki = 30.2 nM 7.52 Binding affinity against dopamine D2 receptor 7907148
D(1A) dopamine receptor Ki = 240.0 nM 6.62 In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue 8101877
D(1A) dopamine receptor Ki = 239.88 nM 6.62 Binding affinity against dopamine receptor D1 7907148
Histamine H4 receptor Ki = 2041.74 nM 5.69 Displacement of [3H]histamine from human histamine H4 receptor transfected in SK... 16854056

Literature References

PubMed DOI Target Context # Activities
20031418 10.1016/j.bmc.2009.11.060 Unchecked 2
8101877 10.1021/jm00067a009 Dopamine receptors; D1 & D2 1
16854056 10.1021/jm051008s Histamine H4 receptor 1
7907148 10.1021/jm00030a011 Dopamine receptors; D1 & D2 1
7907148 10.1021/jm00030a011 Unchecked 1
7907148 10.1021/jm00030a011 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 1
7907148 10.1021/jm00030a011 Muscarinic acetylcholine receptor 1
7907148 10.1021/jm00030a011 Serotonin 2 (5-HT2) receptor 1
7907148 10.1021/jm00030a011 D(1A) dopamine receptor 1
7907148 10.1021/jm00030a011 D(2) dopamine receptor 1
11462978 10.1021/jm000242+ D(2) dopamine receptor 1
8101877 10.1021/jm00067a009 Unchecked 1
8101877 10.1021/jm00067a009 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 Rattus norvegicus 1
8101877 10.1021/jm00067a009 Muscarinic acetylcholine receptor 1
8101877 10.1021/jm00067a009 Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 D(1A) dopamine receptor 1
8101877 10.1021/jm00067a009 D(2) dopamine receptor 1
11462978 10.1021/jm000242+ Mus musculus 1

Data from ChEMBL 36 via Core Engine