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Compound Detail

CHEMBL540728

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccc(C)cc3)=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 CHEMBL540728
Phase Preclinical
Structure Type MOL
InChI Key LHRNOHGSYOYPFM-PHRYNSQCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

610.8
MW (Da)
5.84
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.42
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 C34H46N2O6S
MW 610.82
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 1.28

Activity Summary

IC50 2 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.72 8.72 1.9 1
A549
CHEMBL392
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.9 nM 8.72 Antiproliferative activity against human MCF7 cells after 72 hrs 19433359
A549 IC50 = 2.9 nM 8.54 Antiproliferative activity against human A549 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