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Compound Detail

CHEMBL396024

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O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396024
Phase Preclinical
Structure Type MOL
InChI Key RJAHNHBPWHWZAB-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
4.87
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.37
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 C28H29Cl2N3O2
MW 510.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

Ki 7 meas. best 8.74
IC50 2 meas. best 7.38
EC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.74 8.74 1.8 3
D(3) dopamine receptor
CHEMBL234
 EC50 7.38 7.38 42.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.38 7.38 42.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.5 6.5 319.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.26 6.26 545.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.74 5.74 1810.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.55 5.55 2830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 1.8 nM 8.74 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 1.8 nM 8.74 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor EC50 = 42.0 nM 7.38 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mito... 17672446
D(3) dopamine receptor IC50 = 42.0 nM 7.38 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 42.0 nM 7.38 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(2) dopamine receptor Ki = 319.0 nM 6.5 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 545.0 nM 6.26 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 1810.0 nM 5.74 Binding affinity to human 5HT1A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 2830.0 nM 5.55 Binding affinity to human 5HT2C receptor 17672446

Literature References

PubMed DOI Target Context # Activities
17672446 10.1021/jm0704200 D(3) dopamine receptor 3
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 Dopamine receptors; D3 & D4 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