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Compound Detail

CHEMBL2348201

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O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348201
Phase Preclinical
Structure Type MOL
InChI Key IMCUOTHFJIPMIY-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

492.0
MW (Da)
3.83
ALogP
6
HBA
4
HBD
101.1
PSA (Ų)
0.30
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 C25H34ClN3O5
MW 492.02
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

Kd 5 meas. best 8.83
EC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 8.83 8.52 1.5 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.52 8.52 3.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 6.1 5.895 794.3 2
Beta-3 adrenergic receptor
CHEMBL246
 Kd 5.22 5.22 6025.6 1
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 = 1.479 nM 8.83 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor EC50 = 3.02 nM 8.52 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells as... 23614528
Beta-1 adrenergic receptor Kd = 6.166 nM 8.21 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 794.33 nM 6.1 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 2041.74 nM 5.69 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-3 adrenergic receptor Kd = 6025.6 nM 5.22 Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assesse... 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