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Compound Detail

CHEMBL4470335

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C#CCC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470335
Phase Preclinical
Structure Type MOL
InChI Key YZXJGQIHLWQTES-ODPUSEOTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
4.07
ALogP
6
HBA
0
HBD
123.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F2N3O6
MW 481.41
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.95

Activity Summary

EC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KMS-11
CHEMBL4296454
 EC50 7.34 7.34 46.0 1
U2OS
CHEMBL615023
 EC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KMS-11 EC50 = 46.0 nM 7.34 Cytotoxicity in human KMS11 cells assessed as reduction in cell viability incuba... 32109059
U2OS EC50 = 81.0 nM 7.09 Cytotoxicity in human U2OS cells assessed as reduction in cell viability incubat... 32109059

Literature References

PubMed DOI Target Context # Activities
32109059 10.1021/acs.jmedchem.0c00144 KMS-11 1
32109059 10.1021/acs.jmedchem.0c00144 U2OS 1

Data from ChEMBL 36 via Core Engine