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Compound Detail

CHEMBL5559529

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559529
Phase Preclinical
Structure Type MOL
InChI Key KHYSHWVHYFNXOC-KHPPLWFESA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

657.7
MW (Da)
4.09
ALogP
11
HBA
2
HBD
158.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35N3O10
MW 657.68
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.13

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.4 8.4 4.0 1
A549/TR
CHEMBL4483226
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
MGC-803
CHEMBL3706566
 IC50 8.1 8.1 8.0 1
A549
CHEMBL392
 IC50 8.0 8.0 10.0 2
MCF7
CHEMBL387
 IC50 7.92 7.92 12.0 2
U-937
CHEMBL612794
 IC50 7.75 7.75 18.0 1
HeLa
CHEMBL399
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4.0 nM 8.4 Antiproliferative activity against human HepG2 cells incubated for 72 hrs 38171146
A549/TR IC50 = 5.0 nM 8.3 Inhibition of cell growth in human A549/Taxol cells incubated for 72 hrs by SRB ... 38171146
Unchecked IC50 = 6.0 nM 8.22 Inhibition of cell growth in human MCF7/Taxol cells incubated for 72 hrs by SRB ... 38171146
MGC-803 IC50 = 8.0 nM 8.1 Antiproliferative activity against human MGC-803 cells incubated for 72 hrs 38171146
A549 IC50 = 10.0 nM 8.0 Antiproliferative activity against human A549 cells incubated for 72 hrs 38171146
A549 IC50 = 10.0 nM 8.0 Inhibition of cell growth in human A549 cells incubated for 72 hrs by SRB method 38171146
MCF7 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MCF7 cells incubated for 72 hrs 38171146
MCF7 IC50 = 12.0 nM 7.92 Inhibition of cell growth in human MCF7 cells incubated for 72 hrs by SRB method 38171146
U-937 IC50 = 18.0 nM 7.75 Antiproliferative activity against human U-937 cells incubated for 72 hrs 38171146
HeLa IC50 = 21.0 nM 7.68 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 A549 19
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon-alpha tubulin 18
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon/Tubulin beta 18
38171146 10.1016/j.ejmech.2023.116067 Protein cereblon/Tubulin beta-3 chain 18
38171146 10.1016/j.ejmech.2023.116067 A549/TR 14
38171146 10.1016/j.ejmech.2023.116067 HepG2 9
38171146 10.1016/j.ejmech.2023.116067 Unchecked 3
38171146 10.1016/j.ejmech.2023.116067 HUVEC 3
38171146 10.1016/j.ejmech.2023.116067 MCF7 2
38171146 10.1016/j.ejmech.2023.116067 ADMET 2
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
38171146 10.1016/j.ejmech.2023.116067 HEK-293T 1
38171146 10.1016/j.ejmech.2023.116067 Tubulin 1

Data from ChEMBL 36 via Core Engine