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Compound Detail

CHEMBL362333

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Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5cccs5)NC4=O)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362333
Phase Preclinical
Structure Type MOL
InChI Key YXNNLTNWJBFEOJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
2.99
ALogP
6
HBA
2
HBD
112.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4S2
MW 468.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta tubulin
CHEMBL3186
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta tubulin IC50 = 10500.0 nM 4.98 Compound was tested for inhibition of tubulin polymerisation 15546733

Literature References

PubMed DOI Target Context # Activities
15546733 10.1016/j.bmcl.2004.09.069 Beta tubulin 1
15546733 10.1016/j.bmcl.2004.09.069 HCT-116 1
15546733 10.1016/j.bmcl.2004.09.069 A549 1
15546733 10.1016/j.bmcl.2004.09.069 NCI-H460 1

Data from ChEMBL 36 via Core Engine