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Compound Detail

CHEMBL47370

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C=CCc1ccccc1OCC(O)CNC(C)(C)C1CCC(C)(NC(=O)CBr)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47370
Phase Preclinical
Structure Type MOL
InChI Key GXGOSIPJZRPYAZ-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
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 -0.08

Activity Summary

Kd 8 meas. best 8.55
Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2095166
 Kd 8.55 7.59 2.8 8
Adrenergic receptor beta
CHEMBL2095166
 Ki 7.7 7.605 19.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 2.8 nM 8.55 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 2.8 nM 8.55 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 3.0 nM 8.52 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Kd = 4.8 nM 8.32 Dissociation constant against beta adrenergic receptor using [3H]dihydroalprenol... 2866247
Adrenergic receptor beta Ki = 19.8 nM 7.7 Binding affinity against beta adrenergic receptor from rat lung tissues was dete... 2882025
Adrenergic receptor beta Ki = 31.2 nM 7.51 Binding affinity against beta adrenergic receptor from rat heart tissues was det... 2882025
Adrenergic receptor beta Kd = 126.0 nM 6.9 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat l... 2866247
Adrenergic receptor beta Kd = 181.0 nM 6.74 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat h... 2866247
Adrenergic receptor beta Kd = 188.0 nM 6.73 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat l... 2866247
Adrenergic receptor beta Kd = 391.0 nM 6.41 Equilibrium dissociation constant (KD) against beta adrenergic receptor of rat h... 2866247

Literature References

PubMed DOI Target Context # Activities
2866247 10.1021/jm00149a028 Adrenergic receptor beta 12
2882025 10.1021/jm00387a005 Adrenergic receptor beta 2

Data from ChEMBL 36 via Core Engine