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Compound Detail

CHEMBL5197149

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197149
Phase Preclinical
Structure Type MOL
InChI Key OBOCUKLYOYBDTR-MHZLTWQESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

604.5
MW (Da)
5.51
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H18F6N2O6
MW 604.46
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 8.84 8.84 1.4 1
2008
CHEMBL612818
 IC50 7.3 7.3 49.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 1.44 nM 8.84 Antiproliferative activity against human SW-620 cells assessed as inhibition of ... 35932565
2008 IC50 = 49.73 nM 7.3 Antiproliferative activity against human 2008 cells assessed as inhibition of ce... 35932565

Literature References

PubMed DOI Target Context # Activities
35932565 10.1016/j.ejmech.2022.114610 2008 1
35932565 10.1016/j.ejmech.2022.114610 SW-620 1

Data from ChEMBL 36 via Core Engine