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Compound Detail

CHEMBL394541

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COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394541
Phase Preclinical
Structure Type MOL
InChI Key UCNUZCBZAAKMDU-VOTSOKGWSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
3.87
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.54
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 C27H30N4O2
MW 442.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

Ki 7 meas. best 8.54
IC50 5 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.54 8.54 2.9 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.66 7.66 21.7 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.37 7.37 42.6 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.16 7.16 69.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.12 7.12 75.3 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.76 6.76 175.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.59 6.59 256.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 2.9 nM 8.54 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 2.9 nM 8.54 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
5-hydroxytryptamine receptor 1A Ki = 21.7 nM 7.66 Binding affinity to human 5HT1A receptor 17672446
D(3) dopamine receptor IC50 = 42.6 nM 7.37 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 42.6 nM 7.37 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 42.6 nM 7.37 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(2) dopamine receptor Ki = 69.0 nM 7.16 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 75.3 nM 7.12 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor IC50 = 175.0 nM 6.76 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 175.0 nM 6.76 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -
5-hydroxytryptamine receptor 2C Ki = 256.0 nM 6.59 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