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Compound Detail

CHEMBL4226932

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

Basic Information

ChEMBL ID CHEMBL4226932
Phase Preclinical
Structure Type MOL
InChI Key YMLPBBLRYZPAJC-SDNWHVSQSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
3.19
ALogP
9
HBA
4
HBD
133.2
PSA (Ų)
0.10
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46N4O6
MW 570.73
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.25

Activity Summary

IC50 4 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.47 4.47 34000.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 33800.0 1
DU-145
CHEMBL613508
 IC50 4.45 4.45 35400.0 1
HT-29
CHEMBL384
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 34000.0 nM 4.47 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28838697
HCT-116 IC50 = 33800.0 nM 4.47 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28838697
DU-145 IC50 = 35400.0 nM 4.45 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28838697
HT-29 IC50 = 98000.0 nM 4.01 Antiproliferative activity against human HT-29 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
28838697 10.1016/j.bmcl.2017.08.024 No relevant target 1

Data from ChEMBL 36 via Core Engine