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Compound Detail

CHEMBL1818859

HEPTAPHYLLINE OXIME
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CC(C)=CCc1c(O)c(/C=N\O)cc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818859
Name HEPTAPHYLLINE OXIME
Phase Preclinical
Structure Type MOL
InChI Key OTJFBOQDUZJANX-GRSHGNNSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.34
ALogP
3
HBA
3
HBD
68.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O2
MW 294.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.10

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 7.7 7.7 20.0 1
KB
CHEMBL398
 IC50 6.77 6.77 170.0 1
Vero
CHEMBL391
 IC50 4.18 4.18 66010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 20.0 nM 7.7 Cytotoxicity against human NCI-H187 cells after 5 days by resazurin microplate a... 21641693
KB IC50 = 170.0 nM 6.77 Cytotoxicity against human KB cells after 3 days by resazurin microplate assay 21641693
Vero IC50 = 66010.0 nM 4.18 Cytotoxicity against african green monkey Vero cells expressing green fluorescen... 21641693

Literature References

PubMed DOI Target Context # Activities
21641693 10.1016/j.ejmech.2011.05.041 NCI-H187 2
21641693 10.1016/j.ejmech.2011.05.041 KB 2
21641693 10.1016/j.ejmech.2011.05.041 Vero 1

Data from ChEMBL 36 via Core Engine