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Compound Detail

CHEMBL81923

DEHYDROEVODIAMINE
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C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81923
Name DEHYDROEVODIAMINE
Phase Preclinical
Structure Type MOL
InChI Key VXHNSVKJHXSKKM-UHFFFAOYSA-O

Known Names

Dehydroevodiamine HCl
8
Targets
12
Activities
4
Assay Types
0
PK Parameters
11
Publications
1
Known Names

Molecular Properties

302.4
MW (Da)
2.53
ALogP
2
HBA
1
HBD
41.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16N3O+
MW 302.36
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.42

Activity Summary

IC50 5 meas. best 10.22
EC50 4 meas. best 5.8
Ki 2 meas. best 5.62
Kd 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 10.22 9.37 0.1 2
Unchecked
CHEMBL612545
 Kd 6.89 6.89 128.8 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.48 6.48 330.0 1
Aorta
CHEMBL613606
 EC50 5.8 5.4825 1600.0 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.62 5.62 2400.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.25 5.25 5630.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 4.74 4.74 18050.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 0.06 nM 10.22 Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 12852960
ADMET IC50 = 3.0 nM 8.52 Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 12852960
Unchecked Kd = 128.82 nM 6.89 Antagonist activity at alpha-adrenoceptor in Sprague-Dawley rat endothelium denu... 8699182
Cytochrome P450 1B1 IC50 = 330.0 nM 6.48 Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human ... 12852960
Aorta EC50 = 1600.0 nM 5.8 Vasodilatory activity in endothelium-denuded Sprague-Dawley rat thoracic aortic ... 8699182
Aorta EC50 = 1640.0 nM 5.79 Vasodilatory activity in Sprague-Dawley rat endothelium-intact thoracic aortic r... 8699182
Adrenergic receptor alpha-1 Ki = 2400.0 nM 5.62 Displacement of [3H]prazosin from alpha1 adrenoceptor in rat heart membrane 8699182
Cytochrome P450 1A2 IC50 = 5630.0 nM 5.25 Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human ... 12852960
Aorta EC50 = 5830.0 nM 5.23 Vasodilatory activity in endothelium-denuded Sprague-Dawley rat thoracic aortic ... 8699182
Aorta EC50 = 7780.0 nM 5.11 Vasodilatory activity in Sprague-Dawley rat endothelium-denuded thoracic aortic ... 8699182
Cytochrome P450 1A1 IC50 = 18050.0 nM 4.74 Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human ... 12852960
5-hydroxytryptamine receptor 1A Ki = 36000.0 nM 4.44 Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration -

Literature References

PubMed DOI Target Context # Activities
9249975 10.1021/np960495z RAW264.7 14
8699182 10.1021/np960161+ Aorta 7
12852960 10.1016/s0960-894x(03)00469-4 ADMET 2
8699182 10.1021/np960161+ Unchecked 2
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A1 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A2 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1B1 1
8699182 10.1021/np960161+ Adrenergic receptor alpha-1 1
- 10.1021/np960678l 5-hydroxytryptamine receptor 1A 1
7463094 10.1021/np50011a008 NON-PROTEIN TARGET 1
7463094 10.1021/np50011a008 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine