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Compound Detail

CHEMBL2348218

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O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348218
Phase Preclinical
Structure Type MOL
InChI Key QBHWFJABBIHHGB-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
3.32
ALogP
7
HBA
5
HBD
121.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34FN3O6
MW 527.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.02

Activity Summary

Kd 5 meas. best 9.0
EC50 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 9.0 8.75 1.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.64 8.64 2.3 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 6.05 5.98 891.2 2
Beta-3 adrenergic receptor
CHEMBL246
 Kd 5.58 5.58 2630.3 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 = 1.0 nM 9.0 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor EC50 = 2.291 nM 8.64 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells as... 23614528
Beta-1 adrenergic receptor Kd = 3.162 nM 8.5 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 891.25 nM 6.05 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 1230.27 nM 5.91 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-3 adrenergic receptor Kd = 2630.27 nM 5.58 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