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Compound Detail

CHEMBL231156

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O=C(NC[C@H]1C[C@@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231156
Phase Preclinical
Structure Type MOL
InChI Key KRMPDMJUDCQCAJ-FGZHOGPDSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
5.24
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N4O
MW 495.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

Ki 5 meas. best 9.0
IC50 2 meas. best 7.84
EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.0 9.0 1.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.84 7.84 14.3 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.33 7.33 47.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.27 7.27 53.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.23 7.23 59.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.1 7.1 79.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.82 6.82 150.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.17 6.17 672.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor IC50 = 14.3 nM 7.84 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
5-hydroxytryptamine receptor 2A Ki = 47.1 nM 7.33 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor Ki = 53.7 nM 7.27 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 1A Ki = 59.0 nM 7.23 Binding affinity to human 5HT1A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 79.3 nM 7.1 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor EC50 = 150.0 nM 6.82 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells by mito... 17672446
D(2) dopamine receptor IC50 = 672.0 nM 6.17 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 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