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Compound Detail

CHEMBL4870619

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

Basic Information

ChEMBL ID CHEMBL4870619
Phase Preclinical
Structure Type MOL
InChI Key LYNCFDKQIOMEJZ-SDNWHVSQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
3.67
ALogP
9
HBA
4
HBD
116.1
PSA (Ų)
0.09
QED
1
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H48N4O5
MW 556.75
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.97 4.97 10790.0 1
HCT-116
CHEMBL394
 IC50 4.93 4.93 11850.0 1
PC-3
CHEMBL390
 IC50 4.85 4.85 14030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 10790.0 nM 4.97 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 34116328
HCT-116 IC50 = 11850.0 nM 4.93 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 34116328
PC-3 IC50 = 14030.0 nM 4.85 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 34116328

Literature References

PubMed DOI Target Context # Activities
34116328 10.1016/j.ejmech.2021.113586 DU-145 1
34116328 10.1016/j.ejmech.2021.113586 PC-3 1
34116328 10.1016/j.ejmech.2021.113586 HT-29 1
34116328 10.1016/j.ejmech.2021.113586 HCT-116 1

Data from ChEMBL 36 via Core Engine