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Compound Detail

CHEMBL394754

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Nc1ccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394754
Phase Preclinical
Structure Type MOL
InChI Key KICDCFABAXJTJX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.40
ALogP
5
HBA
1
HBD
69.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO3S2
MW 355.44
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.89 6.89 130.0 1
Tubulin
CHEMBL2111354
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 130.0 nM 6.89 Antiproliferative activity against human K562 cells after 48 hrs 17973361
Tubulin IC50 = 710.0 nM 6.15 Inhibition of porcine brain tubulin polymerization 17973361

Literature References

PubMed DOI Target Context # Activities
17973361 10.1021/jm0708984 K562 1
17973361 10.1021/jm0708984 Tubulin 1

Data from ChEMBL 36 via Core Engine