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Compound Detail

CHEMBL3426425

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O=C(CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)N/N=C/c1cc(F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426425
Phase Preclinical
Structure Type MOL
InChI Key UOFGKMNPVJYVBX-RPPGKUMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.82
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F4N4O2
MW 438.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4700.0 nM 5.33 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