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Compound Detail

CHEMBL2348219

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O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348219
Phase Preclinical
Structure Type MOL
InChI Key AEISDSYQXOEKFX-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.88
ALogP
7
HBA
5
HBD
121.3
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O6
MW 473.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.73

Activity Summary

Kd 4 meas. best 8.55
EC50 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 8.55 8.34 2.8 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.44 8.44 3.6 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.84 5.645 1445.4 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.0 5.0 10000.0 1
Beta-3 adrenergic receptor
CHEMBL246
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 2.818 nM 8.55 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor EC50 = 3.631 nM 8.44 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells as... 23614528
Beta-1 adrenergic receptor Kd = 7.413 nM 8.13 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 1445.44 nM 5.84 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 3548.13 nM 5.45 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-3 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed a... 23614528
Beta-2 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed a... 23614528

Literature References

PubMed DOI Target Context # Activities
23614528 10.1021/jm400348g Beta-2 adrenergic receptor 4
23614528 10.1021/jm400348g Beta-1 adrenergic receptor 4
23614528 10.1021/jm400348g Beta-3 adrenergic receptor 3
23614528 10.1021/jm400348g Unchecked 2

Data from ChEMBL 36 via Core Engine