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Compound Detail

CHEMBL3126417

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CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126417
Phase Preclinical
Structure Type MOL
InChI Key YAQBSDKQKZYWDQ-JRFUHKICSA-N
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
5.93
ALogP
8
HBA
0
HBD
78.0
PSA (Ų)
0.32
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 C32H44N2O5S
MW 568.78
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 1.27

Activity Summary

IC50 4 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.14 7.14 72.2 1
SK-MEL-2
CHEMBL614917
 IC50 6.8 6.65 157.0 2
HeLa
CHEMBL399
 IC50 6.37 6.37 430.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.89 hr -
T1/2 9.23 hr -
T1/2 17.8 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 72.2 nM 7.14 Binding affinity to eIF4A1/2 in rabbit reticulocyte lysate assessed as inhibitio... 24359706
SK-MEL-2 IC50 = 157.0 nM 6.8 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa... 24359706
SK-MEL-2 IC50 = 320.0 nM 6.5 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa... 24359706
HeLa IC50 = 430.0 nM 6.37 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 24359706

Literature References

PubMed DOI Target Context # Activities
24359706 10.1016/j.bmc.2013.11.046 ADMET 5
24359706 10.1016/j.bmc.2013.11.046 SK-MEL-2 3
24359706 10.1016/j.bmc.2013.11.046 No relevant target 2
24359706 10.1016/j.bmc.2013.11.046 Unchecked 2
24359706 10.1016/j.bmc.2013.11.046 NON-PROTEIN TARGET 1
24359706 10.1016/j.bmc.2013.11.046 MEF 1
24359706 10.1016/j.bmc.2013.11.046 HeLa 1

Data from ChEMBL 36 via Core Engine