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Compound Detail

CHEMBL26426

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COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26426
Phase Preclinical
Structure Type MOL
InChI Key CPGVFFIAFKTJQY-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.06
ALogP
5
HBA
1
HBD
54.0
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 C25H33N3O3
MW 423.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 7.46
Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.66 7.66 22.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.46 7.46 35.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.85 6.85 142.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.82 6.82 150.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.78 6.78 166.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.35 6.35 448.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 5.86 5.86 1380.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in ba... -
5-hydroxytryptamine receptor 1A IC50 = 35.0 nM 7.46 Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippoc... 8759642
Adrenergic receptor alpha-1 Ki = 142.0 nM 6.85 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor of rat cerebral co... -
D(2) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata s... -
Adrenergic receptor alpha-1 IC50 = 166.0 nM 6.78 Binding affinity against Alpha-1 adrenergic receptor in rat brain membrane using... 8759642
D(2) dopamine receptor IC50 = 448.0 nM 6.35 Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H... 8759642
Adrenergic receptor alpha-2 IC50 = 1380.0 nM 5.86 Binding affinity against Alpha-2 adrenergic receptor in rat brain membrane using... 8759642
Serotonin 2 (5-HT2) receptor IC50 = 1710.0 nM 5.77 Binding affinity against 5-hydroxytryptamine 2 receptor in rat brain using [3H]k... 8759642

Literature References

PubMed DOI Target Context # Activities
8759642 10.1021/jm960087s Unchecked 3
- 10.1016/S0960-894X(97)00218-7 Unchecked 2
- 10.1016/S0960-894X(97)00218-7 D(4) dopamine receptor 1
- 10.1016/S0960-894X(97)00218-7 D(2) dopamine receptor 1
- 10.1016/S0960-894X(97)00218-7 Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s Serotonin 2 (5-HT2) receptor 1
8759642 10.1021/jm960087s D(2) dopamine receptor 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-2 1
8759642 10.1021/jm960087s Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine