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Compound Detail

CHEMBL5075549

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccncc1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075549
Phase Preclinical
Structure Type MOL
InChI Key RJVKZAFIZSNBNF-SANMLTNESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
2.87
ALogP
9
HBA
1
HBD
112.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19N3O6
MW 469.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.73

Activity Summary

IC50 2 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 8.57 8.57 2.7 1
2008
CHEMBL612818
 IC50 7.03 7.03 93.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 2.67 nM 8.57 Antiproliferative activity against human SW-620 cells assessed as inhibition of ... 35932565
2008 IC50 = 93.47 nM 7.03 Antiproliferative activity against human 2008 cells assessed as inhibition of ce... 35932565

Literature References

PubMed DOI Target Context # Activities
34547508 10.1016/j.ejmech.2021.113851 ADMET 5
34547508 10.1016/j.ejmech.2021.113851 4T1 2
34547508 10.1016/j.ejmech.2021.113851 Mus musculus 1
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