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Compound Detail

CHEMBL46136

BROMOACETYL ALPRENOLOL MENTHANE
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C=CCc1ccccc1OCC(O)CNC1(C)CCC(C(C)(C)NC(=O)CBr)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46136
Name BROMOACETYL ALPRENOLOL MENTHANE
Phase Preclinical
Structure Type MOL
InChI Key UAXZWLFRPNDCMX-UHFFFAOYSA-N
2
Targets
21
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
3.98
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37BrN2O3
MW 481.48
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.14

Activity Summary

Kd 12 meas. best 8.89
IC50 7 meas. best 6.1
Ki 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2095166
 Kd 8.89 8.0167 1.3 12
Adrenergic receptor beta
CHEMBL2095166
 Ki 6.9 6.655 126.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.1 5.6143 794.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 1.3 nM 8.89 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 1.5 nM 8.82 Dissociation constant against beta adrenergic receptor using [3H]Dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 1.6 nM 8.8 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 2.1 nM 8.68 Dissociation constant against beta adrenergic receptor using [3H]Dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 2.5 nM 8.6 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 3.2 nM 8.49 Dissociation constant against beta adrenergic receptor using [3H]Dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 19.8 nM 7.7 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat l... 2866247
Adrenergic receptor beta Kd = 29.3 nM 7.53 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat l... 2866247
Adrenergic receptor beta Kd = 31.2 nM 7.51 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat h... 2866247
Adrenergic receptor beta Kd = 42.4 nM 7.37 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat h... 2866247
Adrenergic receptor beta Kd = 54.5 nM 7.26 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat l... 2866247
Adrenergic receptor beta Ki = 126.0 nM 6.9 Binding affinity against beta adrenergic receptor from rat lung tissues was dete... 2882025
Adrenergic receptor beta Kd = 280.0 nM 6.55 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat h... 2866247
Adrenergic receptor beta Ki = 391.0 nM 6.41 Binding affinity against beta adrenergic receptor from rat heart tissues was det... 2882025
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
2866247 10.1021/jm00149a028 Adrenergic receptor beta 18
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
2882025 10.1021/jm00387a005 Adrenergic receptor beta 2
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine