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Compound Detail

CHEMBL4588686

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O=[N+]([O-])c1cccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCO6)c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588686
Phase Preclinical
Structure Type MOL
InChI Key CWBDALWHIHFIDG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.26
ALogP
10
HBA
1
HBD
130.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15N7O4
MW 453.42
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.76

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.2 5.2 6350.0 1
SK-LU-1
CHEMBL614913
 IC50 5.18 5.18 6660.0 1
HepG2
CHEMBL395
 IC50 5.16 5.16 6880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6350.0 nM 5.2 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229
SK-LU-1 IC50 = 6660.0 nM 5.18 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229
HepG2 IC50 = 6880.0 nM 5.16 Cytotoxicity against human HepG2 cells after 3 days by MTT assay 30337229

Literature References

PubMed DOI Target Context # Activities
30337229 10.1016/j.bmcl.2018.10.016 KB 3
30337229 10.1016/j.bmcl.2018.10.016 HepG2 3
30337229 10.1016/j.bmcl.2018.10.016 SK-LU-1 3

Data from ChEMBL 36 via Core Engine