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Compound Detail

CHEMBL483757

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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN4CCCC4)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483757
Phase Preclinical
Structure Type MOL
InChI Key BSINYPXRYQDKAK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.66
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO6
MW 411.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.30

Activity Summary

IC50 3 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 4.9 4.9 12700.0 1
A-375
CHEMBL613859
 IC50 4.41 4.41 38600.0 1
C32
CHEMBL1075401
 IC50 4.26 4.26 54700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 12700.0 nM 4.9 Antiproliferative activity against human ACHN cells after 48 hrs by sulforhodami... 18818071
A-375 IC50 = 38600.0 nM 4.41 Antiproliferative activity against human A375 cells after 48 hrs by sulforhodami... 18818071
C32 IC50 = 54700.0 nM 4.26 Antiproliferative activity against human C32 cells after 48 hrs by sulforhodamin... 18818071

Literature References

PubMed DOI Target Context # Activities
18818071 10.1016/j.bmcl.2008.09.037 NON-PROTEIN TARGET 2
18818071 10.1016/j.bmcl.2008.09.037 Caco-2 1
18818071 10.1016/j.bmcl.2008.09.037 COR-L23 1
18818071 10.1016/j.bmcl.2008.09.037 ACHN 1
18818071 10.1016/j.bmcl.2008.09.037 C32 1
18818071 10.1016/j.bmcl.2008.09.037 A549 1
18818071 10.1016/j.bmcl.2008.09.037 A-375 1
18818071 10.1016/j.bmcl.2008.09.037 No relevant target 1

Data from ChEMBL 36 via Core Engine