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Compound Detail

CHEMBL3426417

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CCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426417
Phase Preclinical
Structure Type MOL
InChI Key OLRHPYWWMBUPGI-RWPZCVJISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.63
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29F3N4O2
MW 462.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 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