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Compound Detail

CHEMBL4587309

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N#Cc1cc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCO6)c3)nn2)ccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587309
Phase Preclinical
Structure Type MOL
InChI Key LGQGWWPAGKISLL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.5
MW (Da)
5.28
ALogP
9
HBA
1
HBD
110.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H16F3N7O2
MW 515.46
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.57 6.57 270.0 1
SK-LU-1
CHEMBL614913
 IC50 5.35 5.35 4440.0 1
HepG2
CHEMBL395
 IC50 5.21 5.21 6090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 270.0 nM 6.57 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229
SK-LU-1 IC50 = 4440.0 nM 5.35 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229
HepG2 IC50 = 6090.0 nM 5.21 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