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Compound Detail

CHEMBL1258382

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O=C(NCCCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258382
Phase Preclinical
Structure Type MOL
InChI Key HIGILHVUMICSAW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

523.8
MW (Da)
6.12
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N3OS
MW 523.75
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.8 8.8 1.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.08 6.95 83.0 2
Unchecked
CHEMBL612545
 Ki 6.31 5.69 490.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.06 6.06 880.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.0 6.0 1000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(2) dopamine receptor Ki = 83.0 nM 7.08 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(2) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
Unchecked Ki = 490.0 nM 6.31 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(4) dopamine receptor Ki = 880.0 nM 6.06 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(1A) dopamine receptor Ki = 4000.0 nM 5.4 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
Unchecked Ki = 8500.0 nM 5.07 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776

Literature References

PubMed DOI Target Context # Activities
20839776 10.1021/jm100899z Unchecked 7
20839776 10.1021/jm100899z D(3) dopamine receptor 2
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1
20839776 10.1021/jm100899z NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine