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

CHEMBL4513932

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
COc1ccccc1OCCNCCCOc1cccc2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513932
Phase Preclinical
Structure Type MOL
InChI Key ZIIMCNZAFNETMV-UHFFFAOYSA-N
7
Targets
11
Activities
4
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.77
ALogP
4
HBA
2
HBD
55.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O3
MW 390.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

Kd 4 meas. best 6.0
IC50 3 meas. best 5.21
EC50 2 meas. best 5.68
Ki 2 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.27 8.27 5.4 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 Kd 6.0 5.6825 1000.0 4
Danio rerio
CHEMBL613963
 EC50 5.68 5.325 2080.0 2
SK-MEL-5
CHEMBL614922
 IC50 5.21 5.21 6180.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.18 5.18 6660.0 1
A-375
CHEMBL613859
 IC50 5.16 5.16 6880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 5.4 nM 8.27 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-1 adrenergic receptor Ki = 24.0 nM 7.62 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
Unchecked Kd = 1000.0 nM 6.0 Binding affinity to MET in CD-1 mouse cochlear outer hair cells measured at +16 ... 31083995
Unchecked Kd = 1700.0 nM 5.77 Binding affinity to MET in CD-1 mouse cochlear outer hair cells measured at +96 ... 31083995
Danio rerio EC50 = 2080.0 nM 5.68 Otoprotective activity against neomycin-induced neuromast hair cell death in 4 d... 31083995
Unchecked Kd = 2400.0 nM 5.62 Binding affinity to MET in CD-1 mouse cochlear outer hair cells measured at -84 ... 31083995
Unchecked Kd = 4600.0 nM 5.34 Binding affinity to MET in CD-1 mouse cochlear outer hair cells measured at -164... 31083995
SK-MEL-5 IC50 = 6180.0 nM 5.21 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 32216987
SK-MEL-28 IC50 = 6660.0 nM 5.18 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
A-375 IC50 = 6880.0 nM 5.16 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987
Danio rerio EC50 = 10810.0 nM 4.97 Otoprotective activity against gentamicin-induced neuromast hair cell death in 4... 31083995

Literature References

PubMed DOI Target Context # Activities
31083995 10.1021/acs.jmedchem.8b01325 Unchecked 14
31083995 10.1021/acs.jmedchem.8b01325 ADMET 9
31083995 10.1021/acs.jmedchem.8b01325 Danio rerio 2
31083995 10.1021/acs.jmedchem.8b01325 Klebsiella pneumoniae 2
31083995 10.1021/acs.jmedchem.8b01325 Pseudomonas aeruginosa 2
31083995 10.1021/acs.jmedchem.8b01325 Staphylococcus aureus 2
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 1
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 1
32216987 10.1016/j.bmc.2020.115404 SK-MEL-5 1
32216987 10.1016/j.bmc.2020.115404 SK-MEL-28 1
32216987 10.1016/j.bmc.2020.115404 A-375 1

Data from ChEMBL 36 via Core Engine