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Compound Detail

CHEMBL558945

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccccc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558945
Phase Preclinical
Structure Type MOL
InChI Key XPEUJVLHVFQTIT-NGUQIRPPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

596.8
MW (Da)
5.53
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.45
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H44N2O6S
MW 596.79
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 1.36

Activity Summary

IC50 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.79 7.79 16.4 1
MCF7
CHEMBL387
 IC50 7.72 7.72 19.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 16.4 nM 7.79 Antiproliferative activity against human A549 cells after 72 hrs 19433359
MCF7 IC50 = 19.2 nM 7.72 Antiproliferative activity against human MCF7 cells after 72 hrs 19433359

Literature References

PubMed DOI Target Context # Activities
19433359 10.1016/j.bmcl.2009.04.112 Unchecked 2
19433359 10.1016/j.bmcl.2009.04.112 A549 1
19433359 10.1016/j.bmcl.2009.04.112 MCF7 1

Data from ChEMBL 36 via Core Engine