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Compound Detail

CHEMBL367315

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O=c1cc(N2CCOCC2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367315
Phase Preclinical
Structure Type MOL
InChI Key QNFWERYZJLBANZ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
1.63
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO3
MW 231.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.52

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-converting enzyme 1
CHEMBL4791
 IC50 7.92 7.545 12.0 2
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 5.9 5.72 1260.0 3
Angiotensin-converting enzyme
CHEMBL1808
 IC50 4.87 4.87 13400.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.72 4.56 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-converting enzyme 1 IC50 = 12.0 nM 7.92 Inhibitory concentration against human ECE-1 by RIA 15658862
Endothelin-converting enzyme 1 IC50 = 67.0 nM 7.17 Inhibitory concentration against human ECE-1 expressed in MDCK cells 15658862
DNA-dependent protein kinase catalytic subunit IC50 = 1260.0 nM 5.9 Inhibition of DNA dependent protein kinase isolated from HeLa cells 15658870
DNA-dependent protein kinase catalytic subunit IC50 = 1300.0 nM 5.89 Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM 15546735
DNA-dependent protein kinase catalytic subunit IC50 = 4300.0 nM 5.37 Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein 11294389
Angiotensin-converting enzyme IC50 = 13400.0 nM 4.87 Inhibitory concentration against human angiotensin I converting enzyme 15658862
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Phoshoinositol 3 kinase from MCF-7 breast cancer cells 11294389
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Inhibitory concentration againstDNA synthesis in LN18 glioblastoma cells 15658862
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Inhibitory concentration against DNA synthesis in LNZ308 glioblastoma cells 15658862

Literature References

PubMed DOI Target Context # Activities
15658862 10.1021/jm040857x Endothelin-converting enzyme 1 2
15658862 10.1021/jm040857x NON-PROTEIN TARGET 2
11294389 10.1016/s0960-894x(01)00099-3 Unchecked 1
11294389 10.1016/s0960-894x(01)00099-3 DNA-dependent protein kinase catalytic subunit 1
11294389 10.1016/s0960-894x(01)00099-3 Heat shock protein HSP 90-alpha 1
15658862 10.1021/jm040857x Angiotensin-converting enzyme 1
15658862 10.1021/jm040857x Neprilysin 1
15658870 10.1021/jm049526a DNA-dependent protein kinase catalytic subunit 1
15546735 10.1016/j.bmcl.2004.09.060 DNA-dependent protein kinase catalytic subunit 1
20472428 10.1016/j.bmcl.2010.04.102 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine