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Compound Detail

CHEMBL5398542

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O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)c4nn(Cc5ccc(Cl)cc5Cl)c5ccccc45)c3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398542
Phase Preclinical
Structure Type MOL
InChI Key OFEUWOIETWIJID-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

647.5
MW (Da)
4.41
ALogP
8
HBA
3
HBD
142.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28Cl2N6O5
MW 647.52
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.29 5.29 5080.0 1
HGC-27
CHEMBL1075463
 IC50 5.21 5.21 6110.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21650.0 1
PANC-1
CHEMBL614139
 IC50 4.5 4.5 31530.0 1
786-0
CHEMBL613102
 IC50 4.47 4.47 34070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 5080.0 nM 5.29 Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib... 37376788
HGC-27 IC50 = 6110.0 nM 5.21 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37376788
MCF7 IC50 = 21650.0 nM 4.67 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37376788
PANC-1 IC50 = 31530.0 nM 4.5 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 37376788
786-0 IC50 = 34070.0 nM 4.47 Antiproliferative activity against human 786-0 cells assessed as cell growth inh... 37376788

Literature References

PubMed DOI Target Context # Activities
37376788 10.1021/acs.jmedchem.3c00118 4T1 43
37376788 10.1021/acs.jmedchem.3c00118 ADMET 34
37376788 10.1021/acs.jmedchem.3c00118 Hexokinase-2 14
37376788 10.1021/acs.jmedchem.3c00118 MDA-MB-231 10
37376788 10.1021/acs.jmedchem.3c00118 Unchecked 4
37376788 10.1021/acs.jmedchem.3c00118 Protein cereblon/Hexokinase type II 3
37376788 10.1021/acs.jmedchem.3c00118 Protein cereblon/Hexokinase-2 3
37376788 10.1021/acs.jmedchem.3c00118 HGC-27 2
37376788 10.1021/acs.jmedchem.3c00118 786-0 1
37376788 10.1021/acs.jmedchem.3c00118 PANC-1 1
37376788 10.1021/acs.jmedchem.3c00118 MCF7 1
37376788 10.1021/acs.jmedchem.3c00118 Hexokinase-1 1

Data from ChEMBL 36 via Core Engine