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Compound Detail

CHEMBL5084874

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COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084874
Phase Preclinical
Structure Type MOL
InChI Key XXAAJWPIFXPQJM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
3.61
ALogP
9
HBA
0
HBD
134.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O9S
MW 500.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 4.46 4.46 34250.0 1
Unchecked
CHEMBL612545
 IC50 4.16 4.16 69320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 34250.0 nM 4.46 Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a... 34038111
Unchecked IC50 = 69320.0 nM 4.16 Antiproliferative activity against human QSG7701 cells incubated for 24 hrs by a... 34038111

Literature References

PubMed DOI Target Context # Activities
34038111 10.1021/acs.jmedchem.1c00018 SK-HEP1 1
34038111 10.1021/acs.jmedchem.1c00018 Unchecked 1

Data from ChEMBL 36 via Core Engine