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Compound Detail

CHEMBL5413342

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

Basic Information

ChEMBL ID CHEMBL5413342
Phase Preclinical
Structure Type MOL
InChI Key KOABOSSWSOFERH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

634.5
MW (Da)
3.99
ALogP
8
HBA
2
HBD
139.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25Cl2N5O6
MW 634.48
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.14

Activity Summary

IC50 5 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.9 4.9 12520.0 1
PANC-1
CHEMBL614139
 IC50 4.57 4.57 26710.0 1
786-0
CHEMBL613102
 IC50 4.53 4.53 29810.0 1
MCF7
CHEMBL387
 IC50 4.51 4.51 31220.0 1
4T1
CHEMBL612589
 IC50 4.5 4.5 31570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 12520.0 nM 4.9 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37376788
PANC-1 IC50 = 26710.0 nM 4.57 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 37376788
786-0 IC50 = 29810.0 nM 4.53 Antiproliferative activity against human 786-0 cells assessed as cell growth inh... 37376788
MCF7 IC50 = 31220.0 nM 4.51 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37376788
4T1 IC50 = 31570.0 nM 4.5 Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib... 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