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Compound Detail

CHEMBL513389

ZENIDOLOL
🧪 Phase II
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🧪 Phase II
Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513389
Name ZENIDOLOL
Phase Phase II
Structure Type MOL
InChI Key VFIDUCMKNJIJTO-UHFFFAOYSA-N

Known Names

(+/-)-ICI-118551 ICI-118,551 ICI-118551 Zenidolol
5
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

277.4
MW (Da)
2.61
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Stem -olol

Extended Properties

Molecular Formula C17H27NO2
MW 277.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.11

Activity Summary

IC50 8 meas. best 9.31
Kd 8 meas. best 9.72
Ki 5 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 9.89 9.508 0.1 5
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 9.72 9.16 0.2 2
Beta-2 adrenergic receptor
CHEMBL210
 Kd 9.45 9.2733 0.4 3
Beta-2 adrenergic receptor
CHEMBL210
 IC50 9.31 8.8857 0.5 7
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 9.3 9.3 0.5 1
Beta-1 adrenergic receptor
CHEMBL213
 Kd 6.92 6.77 120.2 2
Beta-3 adrenergic receptor
CHEMBL246
 Kd 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 0.13 nM 9.89 Displacement of [3H](-)-CGP12177 from human adrenergic beta2 receptor 21726069
Beta-2 adrenergic receptor Ki = 0.16 nM 9.8 Binding affinity to human adrenergic beta2 receptor by radioligand displacement ... 23466604
Beta-2 adrenergic receptor Kd = 0.1905 nM 9.72 Competitive antagonist activity at adrenergic beta2 receptor in precontracted Ha... 25592716
Beta-2 adrenergic receptor Ki = 0.28 nM 9.55 Binding affinity to Beta2 (unknown origin) assessed as inhibition constant 28849908
Beta-2 adrenergic receptor Kd = 0.3548 nM 9.45 Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-2 adrenergic receptor IC50 = 0.49 nM 9.31 Binding affinity to human adrenergic beta2 receptor by radioligand displacement ... 23466604
Alpha-2A adrenergic receptor IC50 = 0.5 nM 9.3 Binding affinity to human adrenergic alpha2 receptor by radioligand displacement... 23582449
Beta-2 adrenergic receptor Ki = 0.5 nM 9.3 Displacement of radiolabeled ICI 118551 from human adrenergic beta2 receptor 18983139
Beta-2 adrenergic receptor Kd = 0.63 nM 9.2 Binding affinity to human adrenergic beta2 receptor 19168263
Beta-2 adrenergic receptor Kd = 0.6761 nM 9.17 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor IC50 = 0.74 nM 9.13 Displacement of [3H](-)CGP12177 from human recombinant Beta-2 adrenergic recepto... 26988801
Beta-2 adrenergic receptor IC50 = 0.83 nM 9.08 Inhibition of Beta2 (unknown origin) 28849908
Beta-2 adrenergic receptor Ki = 1.0 nM 9.0 Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor tra... 19245211
Beta-2 adrenergic receptor IC50 = 1.2 nM 8.92 Displacement of radiolabeled ICI 118551 from human adrenergic beta2 receptor 18983139
Beta-2 adrenergic receptor IC50 = 2.3 nM 8.64 Percent inhibition against Beta-2 adrenergic receptor at 1 uM 16250647
Beta-2 adrenergic receptor IC50 = 2.5 nM 8.6 Inhibition of human alpha2 adrenoceptor 20875743
Beta-2 adrenergic receptor Kd = 2.512 nM 8.6 Antagonist activity at adrenergic beta2 receptor in precontracted Hartley guinea... 25592716
Beta-2 adrenergic receptor IC50 = 3.0 nM 8.52 Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor tra... 19245211
Beta-1 adrenergic receptor Kd = 120.23 nM 6.92 Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-1 adrenergic receptor Kd = 239.88 nM 6.62 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528

Literature References

PubMed DOI Target Context # Activities
33667849 10.1016/j.ejmech.2021.113312 Calu-3 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
28849908 10.1021/acschembio.7b00481 Beta-2 adrenergic receptor 2
25592716 10.1016/j.bmcl.2014.12.077 Beta-2 adrenergic receptor 2
18983139 10.1021/jm8007618 Beta-2 adrenergic receptor 2
19245211 10.1021/jm801211c Beta-2 adrenergic receptor 2
23466604 10.1016/j.ejmech.2013.01.044 Beta-2 adrenergic receptor 2
2579237 10.1021/jm00381a019 Sodium channel alpha subunits; brain (Types I, II, III) 2
21726069 10.1021/jm2006782 Beta-2 adrenergic receptor 1
- 10.6019/CHEMBL3301361 ADMET 1
23582449 10.1016/j.bmc.2013.03.016 Alpha-2A adrenergic receptor 1
23614528 10.1021/jm400348g Beta-1 adrenergic receptor 1
23614528 10.1021/jm400348g Beta-2 adrenergic receptor 1
23614528 10.1021/jm400348g Unchecked 1
20875743 10.1016/j.bmc.2010.07.034 Beta-2 adrenergic receptor 1
16799554 10.1038/nchembio801 Unchecked 1
19168263 10.1016/j.ejmech.2008.12.016 Beta-2 adrenergic receptor 1
16250647 10.1021/jm058018d Beta-2 adrenergic receptor 1
2903243 10.1021/jm00119a004 Beta-2 adrenergic receptor 1
2903243 10.1021/jm00119a004 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine