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Compound Detail

CHEMBL328866

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COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328866
Phase Preclinical
Structure Type MOL
InChI Key CPVZPPFHQBIJNB-KRWDZBQOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
3.70
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.71
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 C23H26ClN3O3
MW 427.93
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.97

Activity Summary

Ki 8 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.68 8.68 2.1 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.68 7.68 21.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.66 6.66 220.0 1
5-hydroxytryptamine receptor 3A
CHEMBL4972
 Ki 5.4 5.4 4000.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.37 5.37 4300.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.28 5.28 5300.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.27 5.27 5400.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.1 nM 8.68 Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determ... 8709107
D(3) dopamine receptor Ki = 21.0 nM 7.68 Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determin... 8709107
D(2) dopamine receptor Ki = 220.0 nM 6.66 Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determin... 8709107
5-hydroxytryptamine receptor 3A Ki = 4000.0 nM 5.4 Compound was tested for the Binding affinity against N1e-115 neuroblastoma 5-hyd... 8709107
Adrenergic receptor alpha-2 Ki = 4300.0 nM 5.37 Compound was tested for the Binding affinity against rat cortical Alpha-2 adrene... 8709107
Adrenergic receptor alpha-1 Ki = 5300.0 nM 5.28 Compound was tested for the binding affinity against rat cortical Alpha-1 adrene... 8709107
Muscarinic acetylcholine receptor M1 Ki = 5400.0 nM 5.27 Compound was tested for the Binding affinity against rat cortical Muscarinic ace... 8709107
Muscarinic acetylcholine receptor M2 Ki = 7300.0 nM 5.14 Compound was tested for the Binding affinity against rat heart Muscarinic acetyl... 8709107

Literature References

PubMed DOI Target Context # Activities
8709107 10.1021/jm9601720 Adrenergic receptor beta 1
8709107 10.1021/jm9601720 Dopamine receptors; D2 & D4 1
8709107 10.1021/jm9601720 Dopamine receptors; D2 & D3 1
8709107 10.1021/jm9601720 Histamine H1 receptor 1
8709107 10.1021/jm9601720 Muscarinic acetylcholine receptor M2 1
8709107 10.1021/jm9601720 Muscarinic acetylcholine receptor M1 1
8709107 10.1021/jm9601720 5-hydroxytryptamine receptor 3A 1
8709107 10.1021/jm9601720 5-hydroxytryptamine receptor 2A 1
8709107 10.1021/jm9601720 5-hydroxytryptamine receptor 1A 1
8709107 10.1021/jm9601720 D(2) dopamine receptor 1
8709107 10.1021/jm9601720 Adrenergic receptor alpha-2 1
8709107 10.1021/jm9601720 Adrenergic receptor alpha-1 1
8709107 10.1021/jm9601720 D(1B) dopamine receptor 1
8709107 10.1021/jm9601720 D(1A) dopamine receptor 1
8709107 10.1021/jm9601720 Mus musculus 1
8709107 10.1021/jm9601720 D(4) dopamine receptor 1
8709107 10.1021/jm9601720 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine