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Compound Detail

CHEMBL1762221

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O=C(Nc1ccn([C@H]2OCC=CC2=O)c(=O)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762221
Phase Preclinical
Structure Type MOL
InChI Key OGTJGPXQDHEIBL-HNNXBMFYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
1.15
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O4
MW 311.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.55 4.55 28000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.34 4.34 46000.0 1
FM3A
CHEMBL614297
 IC50 4.21 4.21 62000.0 1
HeLa
CHEMBL399
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 28000.0 nM 4.55 Cytostatic activity against mouse L1210 cells after 2 days by coulter counting a... 21330014
CCRF-CEM IC50 = 46000.0 nM 4.34 Cytostatic activity against human CEM cells after 3 days by coulter counting ana... 21330014
FM3A IC50 = 62000.0 nM 4.21 Cytostatic activity against mouse FM3A cells after 2 days by coulter counting an... 21330014
HeLa IC50 = 72000.0 nM 4.14 Cytostatic activity against human HeLa cells after 3 days by coulter counting an... 21330014

Literature References

PubMed DOI Target Context # Activities
21330014 10.1016/j.ejmech.2011.01.005 Vesicular stomatitis virus 2
21330014 10.1016/j.ejmech.2011.01.005 Coxsackievirus B4 2
21330014 10.1016/j.ejmech.2011.01.005 L1210 1
21330014 10.1016/j.ejmech.2011.01.005 FM3A 1
21330014 10.1016/j.ejmech.2011.01.005 CCRF-CEM 1
21330014 10.1016/j.ejmech.2011.01.005 HeLa 1
21330014 10.1016/j.ejmech.2011.01.005 Human alphaherpesvirus 1 1
21330014 10.1016/j.ejmech.2011.01.005 Human alphaherpesvirus 2 1
21330014 10.1016/j.ejmech.2011.01.005 Vaccinia virus 1
21330014 10.1016/j.ejmech.2011.01.005 Human respirovirus 3 1
21330014 10.1016/j.ejmech.2011.01.005 Mammalian orthoreovirus 1 1
21330014 10.1016/j.ejmech.2011.01.005 Punta Toro virus 1
21330014 10.1016/j.ejmech.2011.01.005 Respiratory syncytial virus 1
21330014 10.1016/j.ejmech.2011.01.005 Sindbis virus 1

Data from ChEMBL 36 via Core Engine