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Compound Detail

CHEMBL460387

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

Basic Information

ChEMBL ID CHEMBL460387
Phase Preclinical
Structure Type MOL
InChI Key ZWSQHPBNWVYSBH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.51
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.58
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 C22H25NO6
MW 399.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.52

Activity Summary

IC50 5 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 5.14 5.14 7200.0 1
A549
CHEMBL392
 IC50 5.13 5.13 7400.0 1
A-375
CHEMBL613859
 IC50 5.11 5.11 7700.0 1
C32
CHEMBL1075401
 IC50 5.05 5.05 8900.0 1
ACHN
CHEMBL614519
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human COR-L23 cells after 48 hrs by sulforhod... 18818071
A549 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human A549 cells after 48 hrs by sulforhodami... 18818071
A-375 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human A375 cells after 48 hrs by sulforhodami... 18818071
C32 IC50 = 8900.0 nM 5.05 Antiproliferative activity against human C32 cells after 48 hrs by sulforhodamin... 18818071
ACHN IC50 = 10800.0 nM 4.97 Antiproliferative activity against human ACHN cells after 48 hrs by sulforhodami... 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