Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4289307

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCn1c(C(=O)N[C@@H](C)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289307
Phase Preclinical
Structure Type MOL
InChI Key PIHIXUIVSBNQAT-QFIPXVFZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
5.02
ALogP
7
HBA
1
HBD
103.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N2O6S
MW 554.71
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 4.75 4.75 17920.0 1
MCF7
CHEMBL387
 IC50 4.36 4.36 43670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 17920.0 nM 4.75 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 43670.0 nM 4.36 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216

Literature References

PubMed DOI Target Context # Activities
30193216 10.1016/j.ejmech.2018.08.085 BXPC-3 1
30193216 10.1016/j.ejmech.2018.08.085 MCF7 1
30193216 10.1016/j.ejmech.2018.08.085 PC-3 1
30193216 10.1016/j.ejmech.2018.08.085 Vitamin D3 receptor 1

Data from ChEMBL 36 via Core Engine