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Compound Detail

CHEMBL390253

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O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390253
Phase Preclinical
Structure Type MOL
InChI Key ZQBFPGSJRSEUAX-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
4.36
ALogP
5
HBA
2
HBD
68.7
PSA (Ų)
0.48
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 C26H28Cl2N4O2
MW 499.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

Ki 7 meas. best 9.3
IC50 3 meas. best 8.27
EC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.3 9.3 0.5 3
D(3) dopamine receptor
CHEMBL234
 EC50 8.47 8.47 3.4 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.27 8.27 5.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.82 7.82 15.1 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.81 7.81 15.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.6 7.6 25.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.55 7.55 28.4 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.05 7.05 88.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.5 nM 9.3 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 0.5 nM 9.3 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 0.5 nM 9.3 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor EC50 = 3.4 nM 8.47 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mito... 17672446
D(3) dopamine receptor IC50 = 5.4 nM 8.27 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
5-hydroxytryptamine receptor 1A Ki = 15.1 nM 7.82 Binding affinity to human 5HT1A receptor 17672446
5-hydroxytryptamine receptor 2A Ki = 15.4 nM 7.81 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 25.2 nM 7.6 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor Ki = 28.4 nM 7.55 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
D(2) dopamine receptor IC50 = 88.3 nM 7.05 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 88.3 nM 7.05 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -

Literature References

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