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Compound Detail

CHEMBL4228155

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COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCCNCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228155
Phase Preclinical
Structure Type MOL
InChI Key XYBXCBSPIXPCJL-ZRDIBKRKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
3.61
ALogP
9
HBA
3
HBD
130.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43N3O7
MW 557.69
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.12

Activity Summary

IC50 3 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.42 4.42 38000.0 1
PC-3
CHEMBL390
 IC50 4.29 4.29 51000.0 1
DU-145
CHEMBL613508
 IC50 4.0 4.0 99300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28838697
PC-3 IC50 = 51000.0 nM 4.29 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28838697
DU-145 IC50 = 99300.0 nM 4.0 Antiproliferative activity against human DU145 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 No relevant target 1
28838697 10.1016/j.bmcl.2017.08.024 HT-29 1

Data from ChEMBL 36 via Core Engine