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Compound Detail

CHEMBL242434

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CC(=O)OC(CCNC(=O)c1ccc(-c2ccccn2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242434
Phase Preclinical
Structure Type MOL
InChI Key KSTDXOPMADKXRO-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

541.5
MW (Da)
4.93
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30Cl2N4O3
MW 541.48
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.07

Activity Summary

Ki 7 meas. best 7.93
IC50 2 meas. best 8.27
EC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.41 8.41 3.9 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.27 8.27 5.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.93 7.93 11.7 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.07 7.07 84.3 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.05 7.05 88.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.93 6.93 117.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 3.9 nM 8.41 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mito... 17672446
D(3) dopamine receptor IC50 = 5.4 nM 8.27 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 5.4 nM 8.27 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 11.7 nM 7.93 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 11.7 nM 7.93 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 11.7 nM 7.93 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
5-hydroxytryptamine receptor 2C Ki = 84.3 nM 7.07 Binding affinity to human 5HT2C receptor 17672446
5-hydroxytryptamine receptor 2A Ki = 88.7 nM 7.05 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 117.0 nM 6.93 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor Ki = 134.0 nM 6.87 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 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 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