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Compound Detail

CHEMBL140287

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COc1cccc(C2=CCC(N3CCN(c4ccccn4)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140287
Phase Preclinical
Structure Type MOL
InChI Key DQBQKYJWMSLVPS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
3.85
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O
MW 349.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

Ki 8 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.66 6.66 220.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.29 6.29 512.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.27 6.27 536.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.91 5.91 1220.0 2
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 5.58 5.58 2640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 220.0 nM 6.66 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19053780
Adrenergic receptor alpha-1 Ki = 512.0 nM 6.29 Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes 11728188
Adrenergic receptor alpha-1 Ki = 512.0 nM 6.29 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical mem... 19053780
5-hydroxytryptamine receptor 1A Ki = 536.0 nM 6.27 Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... 11728188
5-hydroxytryptamine receptor 1A Ki = 536.0 nM 6.27 Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane 19053780
D(2) dopamine receptor Ki = 1220.0 nM 5.91 Binding affinity towards dopamine receptor D2 in rat striatal membranes 11728188
D(2) dopamine receptor Ki = 1220.0 nM 5.91 Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membr... 19053780
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 2640.0 nM 5.58 Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane 19053780

Literature References

PubMed DOI Target Context # Activities
11728188 10.1021/jm010866v 5-hydroxytryptamine receptor 1A 1
11728188 10.1021/jm010866v D(2) dopamine receptor 1
11728188 10.1021/jm010866v Adrenergic receptor alpha-1 1
11728188 10.1021/jm010866v No relevant target 1
19053780 10.1021/jm800965b 5-hydroxytryptamine receptor 1A 1
19053780 10.1021/jm800965b D(2) dopamine receptor 1
19053780 10.1021/jm800965b Adrenergic receptor alpha-1 1
19053780 10.1021/jm800965b 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1
19053780 10.1021/jm800965b Sigma non-opioid intracellular receptor 1 1
19053780 10.1021/jm800965b PC-3 1

Data from ChEMBL 36 via Core Engine