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Compound Detail

CHEMBL139848

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COc1cccc(C2=CCC(N3CCN(c4ccccc4)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139848
Phase Preclinical
Structure Type MOL
InChI Key MCVMARUOYHWORW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.45
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.81
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 C23H28N2O
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

Ki 7 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.59 6.59 257.0 2
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 6.34 6.34 460.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.66 5.66 2190.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.29 5.29 5160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 257.0 nM 6.59 Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... 11728188
5-hydroxytryptamine receptor 1A Ki = 257.0 nM 6.59 Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane 19053780
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 460.0 nM 6.34 Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane 19053780
D(2) dopamine receptor Ki = 2190.0 nM 5.66 Binding affinity towards dopamine receptor D2 in rat striatal membranes 11728188
D(2) dopamine receptor Ki = 2190.0 nM 5.66 Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membr... 19053780
Adrenergic receptor alpha-1 Ki = 5160.0 nM 5.29 Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes 11728188
Adrenergic receptor alpha-1 Ki = 5160.0 nM 5.29 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical mem... 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 PC-3 1

Data from ChEMBL 36 via Core Engine