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Compound Detail

CHEMBL244774

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244774
Phase Preclinical
Structure Type MOL
InChI Key MYAGOYYEDQFEPL-DUXPYHPUSA-N
5
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
4.40
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.30
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 C26H26Cl2N4O2
MW 497.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

Ki 7 meas. best 8.96
IC50 5 meas. best 8.92
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.96 8.96 1.1 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.92 8.92 1.2 3
D(2) dopamine receptor
CHEMBL217
 IC50 7.64 7.64 22.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.59 7.59 25.8 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.24 7.24 57.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.22 7.22 60.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.13 7.13 74.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.64 6.64 231.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 1.1 nM 8.96 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 1.1 nM 8.96 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 1.2 nM 8.92 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 1.2 nM 8.92 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 1.2 nM 8.92 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(2) dopamine receptor IC50 = 22.9 nM 7.64 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 22.9 nM 7.64 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -
D(2) dopamine receptor Ki = 25.8 nM 7.59 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 57.9 nM 7.24 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 60.6 nM 7.22 Binding affinity to human 5HT1A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 74.3 nM 7.13 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor EC50 = 231.0 nM 6.64 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells by mito... 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