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Compound Detail

CHEMBL5413578

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O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413578
Phase Preclinical
Structure Type MOL
InChI Key IJOODODSBMFXER-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

677.5
MW (Da)
2.72
ALogP
9
HBA
3
HBD
168.8
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 C32H26Cl2N6O7
MW 677.50
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.26

Activity Summary

IC50 5 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.68 4.68 20970.0 1
MCF7
CHEMBL387
 IC50 4.55 4.55 28340.0 1
4T1
CHEMBL612589
 IC50 4.51 4.51 31170.0 1
PANC-1
CHEMBL614139
 IC50 4.28 4.28 53020.0 1
786-0
CHEMBL613102
 IC50 4.19 4.19 63940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 20970.0 nM 4.68 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37376788
MCF7 IC50 = 28340.0 nM 4.55 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37376788
4T1 IC50 = 31170.0 nM 4.51 Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib... 37376788
PANC-1 IC50 = 53020.0 nM 4.28 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 37376788
786-0 IC50 = 63940.0 nM 4.19 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 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