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Compound Detail

CHEMBL3392321

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N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392321
Phase Preclinical
Structure Type MOL
InChI Key MBZWOQRTHFWTTJ-UHFFFAOYSA-N
Parent Compound CHEMBL11268
Active Moiety CHEMBL11268
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.71
ALogP
5
HBA
4
HBD
106.4
PSA (Ų)
0.51
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 C19H24N4O4
MW 372.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

Kd 7 meas. best 9.48
EC50 3 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 9.48 9.115 0.3 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 9.09 9.09 0.8 1
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 9.03 9.03 0.9 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 7.25 7.045 56.2 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.22 7.22 60.3 1
Beta-2 adrenergic receptor
CHEMBL5414
 Kd 6.08 6.08 831.8 1
Beta-3 adrenergic receptor
CHEMBL246
 Kd 5.72 5.72 1905.5 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 = 0.3311 nM 9.48 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor EC50 = 0.8128 nM 9.09 Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells as... 23614528
Beta-1 adrenergic receptor Kd = 0.9333 nM 9.03 In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhi... 2872332
Beta-1 adrenergic receptor Kd = 1.778 nM 8.75 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 56.23 nM 7.25 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor EC50 = 60.26 nM 7.22 Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed a... 23614528
Beta-2 adrenergic receptor Kd = 144.54 nM 6.84 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 831.76 nM 6.08 In vitro inhibitory activity against beta-2 adrenergic receptor was measured by ... 2872332
Beta-3 adrenergic receptor Kd = 1905.46 nM 5.72 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

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
6128420 10.1021/jm00353a004 Adrenergic receptor beta 2
23614528 10.1021/jm400348g Unchecked 2
2872332 10.1021/jm00156a028 Beta-1 adrenergic receptor 1
2872332 10.1021/jm00156a028 Beta-2 adrenergic receptor 1
2872332 10.1021/jm00156a028 Rattus norvegicus 1
2872332 10.1021/jm00156a028 Adrenergic receptor beta; ADRB1 & ADRB2 1

Data from ChEMBL 36 via Core Engine