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Compound Detail

CHEMBL4279920

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CCn1c(C(=O)N[C@H](C)C(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279920
Phase Preclinical
Structure Type MOL
InChI Key GNHNDLVEIDBITR-OAQYLSRUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
4.94
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N2O6S
MW 540.68
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.7 4.7 20070.0 1
BXPC-3
CHEMBL614530
 IC50 4.7 4.7 20070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 20070.0 nM 4.7 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
PC-3 IC50 = 20070.0 nM 4.7 Antiproliferative activity against human PC3 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