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Compound Detail

CHEMBL555516

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CCc1ccc(C2=N[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c4csc(C)n4)C[C@@H]3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555516
Phase Preclinical
Structure Type MOL
InChI Key VOQTWZBSOBHKCT-IYSYCEKPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
6.10
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.40
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 C35H48N2O6S
MW 624.84
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.24

Activity Summary

IC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.53 6.53 297.0 1
A549
CHEMBL392
 IC50 6.42 6.42 378.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 297.0 nM 6.53 Antiproliferative activity against human MCF7 cells after 72 hrs 19433359
A549 IC50 = 378.5 nM 6.42 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