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Compound Detail

CHEMBL244562

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

Basic Information

ChEMBL ID CHEMBL244562
Phase Preclinical
Structure Type MOL
InChI Key GTRAXVNCZVAHOO-OWOJBTEDSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
4.46
ALogP
4
HBA
2
HBD
68.4
PSA (Ų)
0.47
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 -1.10

Activity Summary

Ki 7 meas. best 9.22
IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.22 9.22 0.6 3
D(3) dopamine receptor
CHEMBL234
 IC50 9.0 9.0 1.0 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.97 7.97 10.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.81 7.81 15.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.63 7.63 23.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.53 7.53 29.7 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.39 7.39 41.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.6 nM 9.22 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 0.6 nM 9.22 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 0.6 nM 9.22 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 1.0 nM 9.0 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 1.0 nM 9.0 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 1.0 nM 9.0 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
5-hydroxytryptamine receptor 2C Ki = 10.6 nM 7.97 Binding affinity to human 5HT2C receptor 17672446
5-hydroxytryptamine receptor 2A Ki = 15.5 nM 7.81 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor Ki = 23.6 nM 7.63 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 1A Ki = 29.7 nM 7.53 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor IC50 = 41.0 nM 7.39 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 41.0 nM 7.39 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -

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