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Compound Detail

CHEMBL140450

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N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140450
Phase Preclinical
Structure Type MOL
InChI Key MOVYLDZUBGRMTA-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.49
ALogP
4
HBA
2
HBD
56.5
PSA (Ų)
0.73
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 C21H26N2O2
MW 338.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

Ki 10 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.73 7.565 18.6 2
Beta-casein
CHEMBL2210
 Ki 7.38 7.38 41.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.02 7.02 95.5 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 6.79 6.79 162.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.65 6.65 223.9 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.42 6.42 380.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.36 6.36 436.5 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.19 6.19 645.6 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.54 5.54 2884.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 18.62 nM 7.73 Compound was tested for binding affinity against human hippocampus Alpha-1B adre... 8917649
Alpha-1B adrenergic receptor Ki = 39.81 nM 7.4 Compound was tested for binding affinity against cloned Alpha-1B adrenergic rece... 8917649
Beta-casein Ki = 41.69 nM 7.38 Compound was tested for binding affinity against native Alpha-1B adrenergic rece... 8917649
Alpha-1A adrenergic receptor Ki = 95.5 nM 7.02 Compound was tested for binding affinity against human hippocampus Alpha-1A adre... 8917649
Alpha-1A adrenergic receptor Ki = 162.18 nM 6.79 Compound was tested for binding affinity against cloned Alpha-1A adrenergic rece... 8917649
Adrenergic receptor alpha-1 Ki = 223.87 nM 6.65 Binding affinity against native Alpha-1 adrenergic receptor from rat cerebral co... 8917649
Alpha-1D adrenergic receptor Ki = 380.19 nM 6.42 Compound was tested for binding affinity against cloned Alpha-1D adrenergic rece... 8917649
Alpha-1D adrenergic receptor Ki = 436.52 nM 6.36 Compound was tested for binding affinity against human hippocampus Alpha-1D adre... 8917649
Alpha-1A adrenergic receptor Ki = 645.65 nM 6.19 Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampu... 8917649
Adrenergic receptor alpha-2 Ki = 2884.03 nM 5.54 Binding affinity against native Alpha-2 adrenergic receptor from rat cerebral co... 8917649

Literature References

PubMed DOI Target Context # Activities
8917649 10.1021/jm960510x Alpha-1A adrenergic receptor 3
8917649 10.1021/jm960510x Alpha-1B adrenergic receptor 2
8917649 10.1021/jm960510x Alpha-1D adrenergic receptor 2
8917649 10.1021/jm960510x Adrenergic receptor alpha-1 1
8917649 10.1021/jm960510x Beta-casein 1
8917649 10.1021/jm960510x Adrenergic receptor alpha-2 1
8917649 10.1021/jm960510x 5-hydroxytryptamine receptor 1A 1
8917649 10.1021/jm960510x D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine