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Compound Detail

CHEMBL554607

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccc(C(C)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 CHEMBL554607
Phase Preclinical
Structure Type MOL
InChI Key JHOMJUVDDNTFCF-YBCPOOKESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

638.9
MW (Da)
6.66
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H50N2O6S
MW 638.87
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 1.25

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.31 5.31 4873.0 1
MCF7
CHEMBL387
 IC50 5.29 5.29 5144.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4873.0 nM 5.31 Antiproliferative activity against human A549 cells after 72 hrs 19433359
MCF7 IC50 = 5144.0 nM 5.29 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