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Compound Detail

CHEMBL396004

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CO[C@@H]1/C(C)=C/C=C/[C@H](C)[C@@H](c2csc([C@@H](O)CC(C)C)n2)OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396004
Phase Preclinical
Structure Type MOL
InChI Key BIKPYWIRUOVCLI-SRTQCBPVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

682.0
MW (Da)
8.70
ALogP
8
HBA
3
HBD
109.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H59NO6S
MW 681.98
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 1.68

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
L929
CHEMBL612267
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of tobacco hornworm midgut vacuolar ATPase V1/V0 holoenzyme 17239591
L929 IC50 = 14.0 nM 7.85 Growth inhibition of mouse L929 cells by MTT assay 17239591

Literature References

PubMed DOI Target Context # Activities
17239591 10.1016/j.bmcl.2006.12.073 Unchecked 1
17239591 10.1016/j.bmcl.2006.12.073 L929 1

Data from ChEMBL 36 via Core Engine