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Compound Detail

CHEMBL485929

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COc1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485929
Phase Preclinical
Structure Type MOL
InChI Key PQGLTWUOVHNAGW-PUZFROQSSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
3.94
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
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 C22H29N3O
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

Ki 6 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 7.48 7.48 32.8 1
Unchecked
CHEMBL612545
 Ki 7.2 7.2 63.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.03 7.03 94.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.71 6.71 194.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.11 6.11 786.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.1 6.1 787.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 32.8 nM 7.48 Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane 19053780
Unchecked Ki = 63.8 nM 7.2 Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane... 19053780
5-hydroxytryptamine receptor 1A Ki = 94.0 nM 7.03 Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane 19053780
Sigma non-opioid intracellular receptor 1 Ki = 194.0 nM 6.71 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19053780
Adrenergic receptor alpha-1 Ki = 786.0 nM 6.11 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical mem... 19053780
D(2) dopamine receptor Ki = 787.0 nM 6.1 Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membr... 19053780

Literature References

PubMed DOI Target Context # Activities
19053780 10.1021/jm800965b Unchecked 3
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