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Compound Detail

CHEMBL3298135

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CCCc1cn(CCC2(O)C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298135
Phase Preclinical
Structure Type MOL
InChI Key FNCXUDPOSBDLHT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.21
ALogP
7
HBA
1
HBD
89.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N4O4
MW 490.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.46 4.46 35000.0 1
HEK293
CHEMBL614818
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 24880230
HEK293 IC50 = 90000.0 nM 4.05 Cytotoxicity against human HEK293 cells after 24 hrs by MTT assay 24880230

Literature References

PubMed DOI Target Context # Activities
24880230 10.1016/j.ejmech.2014.05.042 MCF7 1
24880230 10.1016/j.ejmech.2014.05.042 MDA-MB-231 1
24880230 10.1016/j.ejmech.2014.05.042 PC-3 1
24880230 10.1016/j.ejmech.2014.05.042 HCT-116 1
24880230 10.1016/j.ejmech.2014.05.042 U-937 1
24880230 10.1016/j.ejmech.2014.05.042 HEK293 1

Data from ChEMBL 36 via Core Engine