Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2348211

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348211
Phase Preclinical
Structure Type MOL
InChI Key SGAMSSKRAFOAJK-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.18
ALogP
6
HBA
4
HBD
101.1
PSA (Ų)
0.33
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 C25H35N3O5
MW 457.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

Kd 4 meas. best 8.46
EC50 3 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 8.46 8.185 3.5 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.35 8.35 4.5 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.92 5.75 1202.3 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 = 3.467 nM 8.46 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor EC50 = 4.467 nM 8.35 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells as... 23614528
Beta-1 adrenergic receptor Kd = 12.3 nM 7.91 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 1202.26 nM 5.92 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 2630.27 nM 5.58 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