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Compound Detail

CHEMBL1172093

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CC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172093
Phase Preclinical
Structure Type MOL
InChI Key DXBMVANYIQOUSQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
6.39
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.50
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 C29H38N2O3
MW 462.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.46

Activity Summary

IC50 6 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.02 5.02 9600.0 2
CCRF-CEM
CHEMBL382
 IC50 4.82 4.82 15000.0 2
FM3A
CHEMBL614297
 IC50 4.82 4.82 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 9600.0 nM 5.02 Cytotoxicity against mouse L1210 cells after 2 days 20434240
L1210 IC50 = 9600.0 nM 5.02 Cytostatic activity against Mus musculus (mouse) L1210 cells for 2 days by cell ... 32214761
FM3A IC50 = 15000.0 nM 4.82 Cytotoxicity against mouse FM3A cells after 2 days 20434240
CCRF-CEM IC50 = 15000.0 nM 4.82 Cytotoxicity against human CEM cells after 3 days 20434240
CCRF-CEM IC50 = 15000.0 nM 4.82 Cytostatic activity against Homo sapiens (human) CEM cells for 3 days by cell co... 32214761
FM3A IC50 = 15000.0 nM 4.82 Cytostatic activity against Mus musculus (mouse) FM3A cells for 2 days by cell c... 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 Vesicular stomatitis virus 2
32214761 10.1007/s00044-010-9309-2 Influenza A 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 Influenza B virus 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