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Compound Detail

CHEMBL207802

LK-204545
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N#Cc1cc(OCCOCC2CC2)ccc1OCC(O)CNCCNC(=O)Nc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207802
Name LK-204545
Phase Preclinical
Structure Type MOL
InChI Key VAWYRUMIUGPAEX-UHFFFAOYSA-N

Known Names

LK-204545
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
5
Publications
1
Known Names

Molecular Properties

484.6
MW (Da)
2.22
ALogP
8
HBA
5
HBD
145.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O6
MW 484.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

Ki 5 meas. best 8.1
Kd 4 meas. best 8.77
EC50 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 8.77 8.405 1.7 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.64 8.64 2.3 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 8.1 6.7 7.9 5
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.54 5.415 2884.0 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 = 1.698 nM 8.77 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 Ki = 7.943 nM 8.1 Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO... 16759089
Beta-1 adrenergic receptor Kd = 9.12 nM 8.04 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-1 adrenergic receptor Ki = 63.1 nM 7.2 Antagonist activity at rat beta-1 adrenergic receptor W134A mutant expressed in ... 16759089
Beta-1 adrenergic receptor Ki = 79.43 nM 7.1 Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in ... 16759089
Beta-1 adrenergic receptor Ki = 100.0 nM 7.0 Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in ... 16759089
Beta-2 adrenergic receptor Kd = 2884.03 nM 5.54 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 5128.61 nM 5.29 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
Beta-1 adrenergic receptor Ki = 79432.82 nM 4.1 Antagonist activity at rat beta-1 adrenergic receptor Y356A mutant expressed in ... 16759089

Literature References

PubMed DOI Target Context # Activities
16759089 10.1021/jm050624l Beta-1 adrenergic receptor 5
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