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Compound Detail

CHEMBL241973

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241973
Phase Preclinical
Structure Type MOL
InChI Key BQTAJAHHYFXDDH-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.09
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O2
MW 444.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

Ki 5 meas. best 9.4
IC50 2 meas. best 8.54
EC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.4 9.4 0.4 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.54 8.54 2.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.17 8.17 6.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.55 7.55 28.3 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.97 6.97 107.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.94 6.94 114.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.64 6.64 228.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.13 6.13 736.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.4 nM 9.4 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor IC50 = 2.9 nM 8.54 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
5-hydroxytryptamine receptor 1A Ki = 6.71 nM 8.17 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor Ki = 28.3 nM 7.55 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
D(2) dopamine receptor IC50 = 107.0 nM 6.97 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor EC50 = 114.0 nM 6.94 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells by mito... 17672446
5-hydroxytryptamine receptor 2A Ki = 228.0 nM 6.64 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 736.0 nM 6.13 Binding affinity to human 5HT2C receptor 17672446

Literature References

PubMed DOI Target Context # Activities
17672446 10.1021/jm0704200 D(2) dopamine receptor 4
17672446 10.1021/jm0704200 Unchecked 3
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