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Compound Detail

CHEMBL3126407

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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\CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126407
Phase Preclinical
Structure Type MOL
InChI Key VSVORQIMRUVRPE-SRPNJBBOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
6.16
ALogP
7
HBA
0
HBD
68.7
PSA (Ų)
0.34
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 C30H42N2O4S
MW 526.74
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.65

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.07 6.07 860.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 860.0 nM 6.07 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 24359706
SK-MEL-2 IC50 = 950.0 nM 6.02 Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa... 24359706

Literature References

PubMed DOI Target Context # Activities
24359706 10.1016/j.bmc.2013.11.046 Unchecked 3
24359706 10.1016/j.bmc.2013.11.046 NON-PROTEIN TARGET 1
24359706 10.1016/j.bmc.2013.11.046 SK-MEL-2 1
24359706 10.1016/j.bmc.2013.11.046 HeLa 1

Data from ChEMBL 36 via Core Engine