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Compound Detail

CHEMBL5206615

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cccs1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206615
Phase Preclinical
Structure Type MOL
InChI Key LTTBRGFMFCARKO-VWLOTQADSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.54
ALogP
9
HBA
1
HBD
99.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N2O6S
MW 474.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.40

Activity Summary

IC50 2 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 9.54 9.54 0.3 1
2008
CHEMBL612818
 IC50 8.39 8.39 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 0.29 nM 9.54 Antiproliferative activity against human SW-620 cells assessed as inhibition of ... 35932565
2008 IC50 = 4.03 nM 8.39 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