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Compound Detail

CHEMBL284782

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C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284782
Phase Preclinical
Structure Type MOL
InChI Key ZGGNJJJYUVRADP-ACJLOTCBSA-N
8
Targets
34
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
3.06
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClNO4
MW 363.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

EC50 18 meas. best 10.02
IC50 8 meas. best 8.04
Ki 8 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 10.02 7.7209 0.1 11
Beta-3 adrenergic receptor
CHEMBL4031
 EC50 8.66 8.37 2.2 2
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 8.04 8.04 9.1 1
Beta-2 adrenergic receptor
CHEMBL3754
 IC50 8.04 7.3233 9.1 3
Beta-1 adrenergic receptor
CHEMBL3252
 IC50 6.72 6.1 190.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.54 6.54 290.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.2 5.98 630.0 3
Beta-3 adrenergic receptor
CHEMBL246
 Ki 6.18 6.0733 660.0 3
Beta-1 adrenergic receptor
CHEMBL213
 Ki 5.95 5.45 1130.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 5.77 5.77 1700.0 2
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.52 5.52 3000.0 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.3 5.3 5000.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 EC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.095 nM 10.02 Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation... 12657269
Beta-3 adrenergic receptor EC50 = 1.1 nM 8.96 Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells asse... 18083578
Beta-3 adrenergic receptor EC50 = 2.188 nM 8.66 Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolate... 12502364
Beta-3 adrenergic receptor EC50 = 2.2 nM 8.66 Concentration required to effect a 50% relaxation of ferret detrusor basal tone 12502364
Beta-3 adrenergic receptor EC50 = 2.188 nM 8.66 Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to p... 11311067
Beta-3 adrenergic receptor EC50 = 5.9 nM 8.23 Agonist activity at human adrenergic beta3 receptor expressed in CHO cells asses... 18083578
Beta-3 adrenergic receptor EC50 = 8.4 nM 8.08 In vitro beta-adrenergic activity against beta-3 adrenergic receptor in rat epid... 1354264
Beta-2 adrenergic receptor IC50 = 9.12 nM 8.04 Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitor... 12502364
Beta-2 adrenergic receptor IC50 = 9.1 nM 8.04 Inhibition of spontaneous contractions in isolated rat uterus 12502364
Beta-2 adrenergic receptor IC50 = 9.12 nM 8.04 Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to p... 11311067
Beta-3 adrenergic receptor EC50 = 21.0 nM 7.68 Agonist activity at Homo sapiens (human) beta3 adrenoreceptor 21170122
Beta-3 adrenergic receptor EC50 = 21.0 nM 7.68 Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAM... 12657269
Beta-1 adrenergic receptor IC50 = 190.0 nM 6.72 In vitro beta-adrenergic activity against beta-1 adrenergic receptor by the inhi... 1354264
Beta-2 adrenergic receptor EC50 = 290.0 nM 6.54 Agonist activity at Homo sapiens (human) beta2 adrenoreceptor 21170122
Beta-2 adrenergic receptor EC50 = 290.0 nM 6.54 Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP ac... 12657269
Beta-3 adrenergic receptor EC50 = 450.0 nM 6.35 Agonism against Beta-3 adrenergic receptor 9873681
Beta-3 adrenergic receptor EC50 = 450.0 nM 6.35 Compound was evaluated for agonistic activity in human Beta-3 adrenergic recepto... 9873681
Beta-2 adrenergic receptor Ki = 630.0 nM 6.2 Compound was tested for its binding affinity against beta2 adrenergic receptor i... -
Beta-2 adrenergic receptor Ki = 630.0 nM 6.2 Ability to bind to human Beta-2 adrenergic receptor using membranes of stably tr... -
Beta-3 adrenergic receptor Ki = 660.0 nM 6.18 Binding affinity against CHO cells transfected with human beta-3 adrenergic rece... 11714605

Literature References

PubMed DOI Target Context # Activities
12657269 10.1016/s0960-894x(03)00073-8 Beta-3 adrenergic receptor 4
- 10.1016/S0960-894X(97)00266-7 Beta-3 adrenergic receptor 3
- 10.1016/0960-894X(96)00417-9 Beta-3 adrenergic receptor 3
9873681 10.1016/s0960-894x(98)00571-x Beta-3 adrenergic receptor 3
18083578 10.1016/j.bmc.2007.11.060 Beta-3 adrenergic receptor 3
12502364 10.1021/jm020177z Unchecked 3
12502364 10.1021/jm020177z Beta-3 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-2 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-1 adrenergic receptor 2
21170122 10.1007/s00044-009-9257-x Beta-3 adrenergic receptor 2
11311067 10.1021/jm000455z Unchecked 2
12657269 10.1016/s0960-894x(03)00073-8 Beta-2 adrenergic receptor 2
12657269 10.1016/s0960-894x(03)00073-8 Beta-1 adrenergic receptor 2
1354264 10.1021/jm00094a025 Beta-1 adrenergic receptor 2
11311067 10.1021/jm000455z Beta-3 adrenergic receptor 2
11714605 10.1016/s0960-894x(01)00628-x Beta-3 adrenergic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/S0960-894X(97)00266-7 Beta-2 adrenergic receptor 1
- 10.1016/S0960-894X(97)00266-7 Adrenergic receptor beta; ADRB1 & ADRB3 1
1354264 10.1021/jm00094a025 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine