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Compound Detail

CHEMBL28063

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COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28063
Phase Preclinical
Structure Type MOL
InChI Key HGOXUQUWFDSTAA-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.41
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 -1.14

Activity Summary

IC50 8 meas. best 7.42
Ki 5 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.42 7.42 38.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.17 7.17 67.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.9 6.9 125.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.82 6.82 153.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.6 6.6 253.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.6 6.6 253.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 6.57 6.57 269.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.12 6.12 761.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.08 6.08 841.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 38.0 nM 7.42 Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus memb... 8759642
5-hydroxytryptamine receptor 1A IC50 = 38.0 nM 7.42 In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors. 9986719
D(4) dopamine receptor Ki = 67.0 nM 7.17 Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in ba... -
Adrenergic receptor alpha-1 Ki = 125.0 nM 6.9 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor of rat cerebral co... -
Adrenergic receptor alpha-1 IC50 = 153.0 nM 6.82 Binding affinity against Alpha-1 adrenergic receptor in rat brain membrane using... 8759642
Adrenergic receptor alpha-1 IC50 = 153.0 nM 6.82 In vitro inhibition of [3H]prazosin binding to rat alpha-1 adrenergic receptors. 9986719
D(2) dopamine receptor Ki = 253.0 nM 6.6 Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata s... -
5-hydroxytryptamine receptor 1A Ki = 253.0 nM 6.6 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal ... 15588097
5-hydroxytryptamine receptor 7 Ki = 269.0 nM 6.57 Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... 15588097
D(2) dopamine receptor IC50 = 761.0 nM 6.12 Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H... 8759642
D(2) dopamine receptor IC50 = 761.0 nM 6.12 In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors. 9986719
Serotonin 2 (5-HT2) receptor IC50 = 841.0 nM 6.08 Binding affinity against 5-hydroxytryptamine 2 receptor in rat brain using [3H]k... 8759642
Adrenergic receptor alpha-2 IC50 = 1250.0 nM 5.9 Binding affinity against Alpha-2 adrenergic receptor in rat brain membrane using... 8759642

Literature References

PubMed DOI Target Context # Activities
8759642 10.1021/jm960087s Unchecked 3
- 10.1016/S0960-894X(97)00218-7 Unchecked 2
9986719 10.1021/jm980420n Unchecked 2
8759642 10.1021/jm960087s Adrenergic receptor alpha-2 1
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 1A 1
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 7 1
9986719 10.1021/jm980420n Adrenergic receptor alpha-1 1
9986719 10.1021/jm980420n D(2) dopamine receptor 1
9986719 10.1021/jm980420n 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
- 10.1016/S0960-894X(97)00218-7 D(4) dopamine receptor 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s D(2) dopamine receptor 1
8759642 10.1021/jm960087s Serotonin 2 (5-HT2) receptor 1
8759642 10.1021/jm960087s 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(97)00218-7 Adrenergic receptor alpha-1 1
- 10.1016/S0960-894X(97)00218-7 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine