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Compound Detail

CHEMBL138900

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COc1ccc2c(c1)CCC(CN1CCN(c3ccccn3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138900
Phase Preclinical
Structure Type MOL
InChI Key UQISWIRNAUDVMP-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
3.02
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.86
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 C21H27N3O
MW 337.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.29

Activity Summary

Ki 7 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 7.49 7.49 32.1 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.45 6.45 358.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.23 6.23 585.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.17 6.17 676.0 2
Unchecked
CHEMBL612545
 Ki 5.9 5.9 1250.0 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 = 32.1 nM 7.49 Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane 19053780
Sigma non-opioid intracellular receptor 1 Ki = 358.0 nM 6.45 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19053780
Adrenergic receptor alpha-1 Ki = 585.0 nM 6.23 Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes 11728188
Adrenergic receptor alpha-1 Ki = 585.0 nM 6.23 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical mem... 19053780
5-hydroxytryptamine receptor 1A Ki = 676.0 nM 6.17 Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... 11728188
5-hydroxytryptamine receptor 1A Ki = 676.0 nM 6.17 Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane 19053780
Unchecked Ki = 1250.0 nM 5.9 Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat 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 Unchecked 1
19053780 10.1021/jm800965b PC-3 1

Data from ChEMBL 36 via Core Engine