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Compound Detail

CHEMBL1258495

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Cc1ccc(C)c(C(=O)NCCCCN2CCN(c3cc(C)ccc3C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258495
Phase Preclinical
Structure Type MOL
InChI Key MYGPMZFDKMFNEY-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
4.25
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O
MW 393.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

Ki 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.55 7.55 28.0 1
Unchecked
CHEMBL612545
 Ki 7.54 6.91 29.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.07 7.035 86.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.66 6.66 220.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.5 5.5 3200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Unchecked Ki = 29.0 nM 7.54 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 99.0 nM 7.0 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(4) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
Unchecked Ki = 530.0 nM 6.28 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
D(1A) dopamine receptor Ki = 3200.0 nM 5.5 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
5-hydroxytryptamine receptor 2A Ki = 3600.0 nM 5.44 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776

Literature References

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

Data from ChEMBL 36 via Core Engine