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Compound Detail

CHEMBL5198898

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccco1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198898
Phase Preclinical
Structure Type MOL
InChI Key PONCCDCDXUIPIS-VWLOTQADSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
3.07
ALogP
9
HBA
1
HBD
113.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O7
MW 458.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.55

Activity Summary

IC50 2 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2008
CHEMBL612818
 IC50 9.8 9.8 0.2 1
SW-620
CHEMBL612262
 IC50 6.99 6.99 101.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2008 IC50 = 0.16 nM 9.8 Antiproliferative activity against human 2008 cells assessed as inhibition of ce... 35932565
SW-620 IC50 = 101.6 nM 6.99 Antiproliferative activity against human SW-620 cells assessed as inhibition of ... 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