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Compound Detail

CHEMBL483227

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COc1ccc(C2=C(c3ccc(O)cc3)CN3CCC[C@@H]3C2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483227
Phase Preclinical
Structure Type MOL
InChI Key JOMCLUGDXHCAGV-QGZVFWFLSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.19
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO3
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.62

Activity Summary

IC50 4 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 6.38 403.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 403.0 nM 6.39 Cytotoxicity against drug-resistant human KB-3-1 cells by MTS/PMS assay 12350151
NON-PROTEIN TARGET IC50 = 425.0 nM 6.37 Cytotoxicity against multidrug-resistant human KBV1 cells by MTS/PMS assay 12350151

Literature References

PubMed DOI Target Context # Activities
12350151 10.1021/np0106384 NON-PROTEIN TARGET 2
27492195 10.1016/j.bmc.2016.07.043 Acetylcholinesterase 2
27492195 10.1016/j.bmc.2016.07.043 Cholinesterase 2
27492195 10.1016/j.bmc.2016.07.043 Unchecked 2

Data from ChEMBL 36 via Core Engine