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Compound Detail

CHEMBL4225814

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COc1cc(C(=O)/C=C/c2ccc(OCCCC(=O)NCCCCNCCCN)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225814
Phase Preclinical
Structure Type MOL
InChI Key GYDDTSHUTQVRJL-SDNWHVSQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

527.7
MW (Da)
3.60
ALogP
8
HBA
3
HBD
121.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N3O6
MW 527.66
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.7 4.7 20000.0 1
DU-145
CHEMBL613508
 IC50 4.26 4.26 54800.0 1
PC-3
CHEMBL390
 IC50 4.1 4.1 79300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28838697
DU-145 IC50 = 54800.0 nM 4.26 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28838697
PC-3 IC50 = 79300.0 nM 4.1 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28838697

Literature References

PubMed DOI Target Context # Activities
28838697 10.1016/j.bmcl.2017.08.024 DU-145 1
28838697 10.1016/j.bmcl.2017.08.024 PC-3 1
28838697 10.1016/j.bmcl.2017.08.024 HCT-116 1
28838697 10.1016/j.bmcl.2017.08.024 HT-29 1

Data from ChEMBL 36 via Core Engine