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Compound Detail

CHEMBL244989

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COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244989
Phase Preclinical
Structure Type MOL
InChI Key UUYDEYACQFNFMI-VOTSOKGWSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.37
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.42
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 C29H31N3O2
MW 453.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.90

Activity Summary

Ki 7 meas. best 8.92
IC50 5 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.92 8.2533 1.2 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.72 7.72 18.9 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.32 7.32 48.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.18 7.18 65.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.14 7.14 71.8 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.75 6.75 179.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.75 6.75 176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 12.0 nM 7.92 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 12.0 nM 7.92 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 18.9 nM 7.72 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 18.9 nM 7.72 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 18.9 nM 7.72 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(2) dopamine receptor Ki = 48.4 nM 7.32 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 65.7 nM 7.18 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 71.8 nM 7.14 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor IC50 = 179.0 nM 6.75 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 179.0 nM 6.75 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -
5-hydroxytryptamine receptor 2C Ki = 176.0 nM 6.75 Binding affinity to human 5HT2C receptor 17672446

Literature References

PubMed DOI Target Context # Activities
17672446 10.1021/jm0704200 Unchecked 3
17672446 10.1021/jm0704200 D(2) dopamine receptor 2
17672446 10.1021/jm0704200 D(3) dopamine receptor 2
17672446 10.1021/jm0704200 D(4) dopamine receptor 1
17672446 10.1021/jm0704200 Dopamine receptors; D2 & D3 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 1A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine