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Compound Detail

CHEMBL3426426

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O=C(CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)N/N=C/c1cc(F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426426
Phase Preclinical
Structure Type MOL
InChI Key DDXZFRNTDSECNW-RPPGKUMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
2.46
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F4N4O3
MW 452.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8700.0 nM 5.06 Cytotoxicity against human U937 cells assessed as cell death after 72 hrs by sul... 25856364

Literature References

PubMed DOI Target Context # Activities
25856364 10.1021/acs.jmedchem.5b00413 NON-PROTEIN TARGET 2
25856364 10.1021/acs.jmedchem.5b00413 Liver microsome 1
25856364 10.1021/acs.jmedchem.5b00413 Mus musculus 1

Data from ChEMBL 36 via Core Engine