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Compound Detail

CHEMBL3426439

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CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426439
Phase Preclinical
Structure Type MOL
InChI Key VPMULIRPRZPMDB-JFLMPSFJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.62
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.49
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 C24H28FN5O2
MW 437.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 11200.0 nM 4.95 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