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Compound Detail

CHEMBL5562001

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562001
Phase Preclinical
Structure Type MOL
InChI Key QXCITHRZQTUQSO-SEYXRHQNSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

685.7
MW (Da)
4.87
ALogP
11
HBA
2
HBD
158.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H39N3O10
MW 685.73
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.08

Activity Summary

IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 8.22 8.22 6.0 1
HepG2
CHEMBL395
 IC50 8.15 8.15 7.0 1
MGC-803
CHEMBL3706566
 IC50 8.05 8.05 9.0 1
MCF7
CHEMBL387
 IC50 7.77 7.77 17.0 1
A549
CHEMBL392
 IC50 7.72 7.72 19.0 1
HeLa
CHEMBL399
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 6.0 nM 8.22 Antiproliferative activity against human U-937 cells incubated for 72 hrs 38171146
HepG2 IC50 = 7.0 nM 8.15 Antiproliferative activity against human HepG2 cells incubated for 72 hrs 38171146
MGC-803 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MGC-803 cells incubated for 72 hrs 38171146
MCF7 IC50 = 17.0 nM 7.77 Antiproliferative activity against human MCF7 cells incubated for 72 hrs 38171146
A549 IC50 = 19.0 nM 7.72 Antiproliferative activity against human A549 cells incubated for 72 hrs 38171146
HeLa IC50 = 23.0 nM 7.64 Antiproliferative activity against human HeLa cells incubated for 72 hrs 38171146

Literature References

PubMed DOI Target Context # Activities
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon/Tubulin beta 5
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon-alpha tubulin 4
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon/Tubulin beta-3 chain 4
38171146 10.1016/j.ejmech.2023.116067 MCF7 1
38171146 10.1016/j.ejmech.2023.116067 A549 1
38171146 10.1016/j.ejmech.2023.116067 HepG2 1
38171146 10.1016/j.ejmech.2023.116067 MGC-803 1
38171146 10.1016/j.ejmech.2023.116067 HeLa 1
38171146 10.1016/j.ejmech.2023.116067 U-937 1

Data from ChEMBL 36 via Core Engine