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Compound Detail

CHEMBL5399779

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O=C1CCC(N2C(=O)c3cccc(OCC(=O)N4CCN(C(=O)c5nn(Cc6ccc(Cl)cc6Cl)c6ccccc56)CC4)c3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399779
Phase Preclinical
Structure Type MOL
InChI Key GSBUHDXYFGMDRM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

703.5
MW (Da)
3.16
ALogP
9
HBA
1
HBD
151.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H28Cl2N6O7
MW 703.54
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.23

Activity Summary

IC50 5 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.72 4.72 19090.0 1
4T1
CHEMBL612589
 IC50 4.58 4.58 26310.0 1
PANC-1
CHEMBL614139
 IC50 4.4 4.4 40150.0 1
786-0
CHEMBL613102
 IC50 4.39 4.39 40920.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 19090.0 nM 4.72 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37376788
4T1 IC50 = 26310.0 nM 4.58 Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib... 37376788
PANC-1 IC50 = 40150.0 nM 4.4 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 37376788
786-0 IC50 = 40920.0 nM 4.39 Antiproliferative activity against human 786-0 cells assessed as cell growth inh... 37376788
MCF7 IC50 = 65000.0 nM 4.19 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37376788

Literature References

PubMed DOI Target Context # Activities
37376788 10.1021/acs.jmedchem.3c00118 786-0 1
37376788 10.1021/acs.jmedchem.3c00118 4T1 1
37376788 10.1021/acs.jmedchem.3c00118 PANC-1 1
37376788 10.1021/acs.jmedchem.3c00118 HGC-27 1
37376788 10.1021/acs.jmedchem.3c00118 MCF7 1
37376788 10.1021/acs.jmedchem.3c00118 Hexokinase-2 1

Data from ChEMBL 36 via Core Engine