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Compound Detail

CHEMBL92713

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COc1cccc(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92713
Phase Preclinical
Structure Type MOL
InChI Key AECUHGGFVKDBMH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
3.29
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.74
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 C21H26ClN3O2
MW 387.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

Ki 7 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.27 8.27 5.4 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.36 6.36 437.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 6.23 6.23 586.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.4 5.4 3950.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.4 nM 8.27 In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 disp... 10649982
D(4) dopamine receptor Ki = 5.4 nM 8.27 Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra... 12477356
Adrenergic receptor alpha-1 Ki = 437.0 nM 6.36 In vitro binding affinity towards alpha-1 adrenergic receptor by using [3H]prazo... 10649982
Adrenergic receptor alpha-1 Ki = 437.0 nM 6.36 Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes 12477356
D(3) dopamine receptor Ki = 586.0 nM 6.23 Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r... 12477356
D(2) dopamine receptor Ki = 3950.0 nM 5.4 In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperid... 10649982
D(2) dopamine receptor Ki = 3960.0 nM 5.4 Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra... 12477356

Literature References

PubMed DOI Target Context # Activities
10649982 10.1021/jm991138z 5-hydroxytryptamine receptor 1A 2
12477356 10.1021/jm020952a 5-hydroxytryptamine receptor 1A 2
10649982 10.1021/jm991138z D(4) dopamine receptor 1
10649982 10.1021/jm991138z D(2) dopamine receptor 1
10649982 10.1021/jm991138z Adrenergic receptor alpha-1 1
12477356 10.1021/jm020952a D(3) dopamine receptor 1
12477356 10.1021/jm020952a D(4) dopamine receptor 1
12477356 10.1021/jm020952a D(2) dopamine receptor 1
12477356 10.1021/jm020952a Adrenergic receptor alpha-1 1
12477356 10.1021/jm020952a No relevant target 1

Data from ChEMBL 36 via Core Engine