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Compound Detail

CHEMBL247386

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COc1ccc(C(=O)c2ccc3ccccc3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247386
Phase Preclinical
Structure Type MOL
InChI Key ZDMHPVANBBAORT-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18O4
MW 322.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.16

Activity Summary

IC50 6 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1
HeLa
CHEMBL399
 IC50 5.77 5.6775 1700.0 4
HL-60
CHEMBL383
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1700.0 nM 5.77 Cytotoxicity against human HeLa cells 17434303
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 18790642
HeLa IC50 = 1700.0 nM 5.77 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642
HeLa IC50 = 1700.0 nM 5.77 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
HL-60 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 19647439
HeLa IC50 = 4000.0 nM 5.4 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 18790642

Literature References

PubMed DOI Target Context # Activities
18790642 10.1016/j.bmc.2008.08.040 Unchecked 2
18790642 10.1016/j.bmc.2008.08.040 HeLa 2
18790642 10.1016/j.bmc.2008.08.040 A549 2
17434303 10.1016/j.bmcl.2007.03.082 Tubulin 1
17434303 10.1016/j.bmcl.2007.03.082 HeLa 1
17434303 10.1016/j.bmcl.2007.03.082 A549 1
17434303 10.1016/j.bmcl.2007.03.082 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 Unchecked 1
19647439 10.1016/j.bmc.2009.07.012 HT-29 1
19647439 10.1016/j.bmc.2009.07.012 HeLa 1
19647439 10.1016/j.bmc.2009.07.012 A549 1
19647439 10.1016/j.bmc.2009.07.012 HL-60 1

Data from ChEMBL 36 via Core Engine