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Compound Detail

CHEMBL4447948

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CC(C)(C)c1ccc(C(=O)Nc2cccc3[nH]ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447948
Phase Preclinical
Structure Type MOL
InChI Key PDNBCTLMJPBYSO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.72
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O
MW 292.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Deoxyhypusine synthase
CHEMBL4415
 IC50 6.08 5.25 840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Deoxyhypusine synthase IC50 = 840.0 nM 6.08 Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS express... 32142284
Deoxyhypusine synthase IC50 = 38000.0 nM 4.42 Competitive inhibition of human N-terminal His6-tagged TEV protease site linked ... 32142284

Literature References

PubMed DOI Target Context # Activities
32142284 10.1021/acs.jmedchem.9b01979 Deoxyhypusine synthase 2

Data from ChEMBL 36 via Core Engine