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Compound Detail

CHEMBL1172092

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CC(C(=O)NC1CCCC1)c1cccc(C(OC(=O)NC2CCCC2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172092
Phase Preclinical
Structure Type MOL
InChI Key XQLNSUYTMDPVAV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.61
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O3
MW 434.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.48

Activity Summary

IC50 7 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.01 5.01 9800.0 2
CCRF-CEM
CHEMBL382
 IC50 4.92 4.92 12000.0 2
FM3A
CHEMBL614297
 IC50 4.92 4.92 12000.0 2
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 9800.0 nM 5.01 Cytotoxicity against mouse L1210 cells after 2 days 20434240
L1210 IC50 = 9800.0 nM 5.01 Cytostatic activity against Mus musculus (mouse) L1210 cells for 2 days by cell ... 32214761
FM3A IC50 = 12000.0 nM 4.92 Cytotoxicity against mouse FM3A cells after 2 days 20434240
CCRF-CEM IC50 = 12000.0 nM 4.92 Cytotoxicity against human CEM cells after 3 days 20434240
CCRF-CEM IC50 = 12000.0 nM 4.92 Cytostatic activity against Homo sapiens (human) CEM cells for 3 days by cell co... 32214761
FM3A IC50 = 12000.0 nM 4.92 Cytostatic activity against Mus musculus (mouse) FM3A cells for 2 days by cell c... 32214761
Seed linoleate 13S-lipoxygenase-1 IC50 = 86000.0 nM 4.07 Inhibition of Glycine max (soybean) lipoxygenase using sodium linoleate as subst... 32214761

Literature References

PubMed DOI Target Context # Activities
32214761 10.1007/s00044-010-9309-2 Radical scavenging activity 4
20434240 10.1016/j.ejmech.2010.04.008 Radical scavenging activity 4
32214761 10.1007/s00044-010-9309-2 Coxsackievirus B4 2
20434240 10.1016/j.ejmech.2010.04.008 NON-PROTEIN TARGET 2
32214761 10.1007/s00044-010-9309-2 Influenza A virus 2
32214761 10.1007/s00044-010-9309-2 Seed linoleate 13S-lipoxygenase-1 2
32214761 10.1007/s00044-010-9309-2 Vesicular stomatitis virus 2
20434240 10.1016/j.ejmech.2010.04.008 Influenza A virus 2
20434240 10.1016/j.ejmech.2010.04.008 Vesicular stomatitis virus 2
32214761 10.1007/s00044-010-9309-2 No relevant target 2
20434240 10.1016/j.ejmech.2010.04.008 Coxsackievirus B4 2
20434240 10.1016/j.ejmech.2010.04.008 Human respirovirus 3 1
20434240 10.1016/j.ejmech.2010.04.008 Respiratory syncytial virus 1
20434240 10.1016/j.ejmech.2010.04.008 Sindbis virus 1
20434240 10.1016/j.ejmech.2010.04.008 Mammalian orthoreovirus 1 1
20434240 10.1016/j.ejmech.2010.04.008 Vaccinia virus 1
20434240 10.1016/j.ejmech.2010.04.008 Human alphaherpesvirus 2 1
20434240 10.1016/j.ejmech.2010.04.008 CCRF-CEM 1
20434240 10.1016/j.ejmech.2010.04.008 FM3A 1
20434240 10.1016/j.ejmech.2010.04.008 L1210 1

Data from ChEMBL 36 via Core Engine