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Compound Detail

CHEMBL217586

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COC(=O)c1ccc(C(=O)Nc2cccc3c2N(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217586
Phase Preclinical
Structure Type MOL
InChI Key CTFBOTSGQBBVTG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
3.49
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O6S
MW 466.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.51 6.51 312.0 1
KB
CHEMBL398
 IC50 6.42 6.42 376.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 312.0 nM 6.51 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 376.0 nM 6.42 Cytotoxicity against human KB cell line by methylene blue dye assay 17154496

Literature References

PubMed DOI Target Context # Activities
17154496 10.1021/jm061076u MKN-45 1
17154496 10.1021/jm061076u KB 1

Data from ChEMBL 36 via Core Engine