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Compound Detail

CHEMBL3331078

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COc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331078
Phase Preclinical
Structure Type MOL
InChI Key CNHFKGYWIXILJC-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.08
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.07

Activity Summary

IC50 8 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.21 5.1 6200.0 2
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6200.0 1
HEK-293T
CHEMBL3706568
 IC50 5.2 5.2 6300.0 1
MCF7
CHEMBL387
 IC50 5.19 4.92 6400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.98 4.98 10400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 6200.0 nM 5.21 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34303812
Unchecked IC50 = 6200.0 nM 5.21 Cytotoxicity against human H357 cells assessed as reduction in cell viability in... 34303812
HEK-293T IC50 = 6300.0 nM 5.2 Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... 34303812
MCF7 IC50 = 6400.0 nM 5.19 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 34303812
MDA-MB-231 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs 25127463
NON-PROTEIN TARGET IC50 = 10400.0 nM 4.98 Antiproliferative activity against human PC3 cells after 72 hrs 25127463
MCF7 IC50 = 22200.0 nM 4.65 Antiproliferative activity against human MCF7 cells after 72 hrs 25127463
Trypanosoma cruzi IC50 = 25000.0 nM 4.6 Trypanocidal activity against epimastigote stage of Trypanosoma cruzi infected i... 25127463

Literature References

PubMed DOI Target Context # Activities
25127463 10.1016/j.bmc.2014.07.030 Trypanosoma cruzi 1
25127463 10.1016/j.bmc.2014.07.030 Vero 1
25127463 10.1016/j.bmc.2014.07.030 NON-PROTEIN TARGET 1
25127463 10.1016/j.bmc.2014.07.030 MCF7 1
25127463 10.1016/j.bmc.2014.07.030 MDA-MB-231 1
25127463 10.1016/j.bmc.2014.07.030 ADMET 1
34303812 10.1016/j.bmcl.2021.128274 DNA topoisomerase 2-alpha 1
34303812 10.1016/j.bmcl.2021.128274 HEK-293T 1
34303812 10.1016/j.bmcl.2021.128274 MDA-MB-231 1
34303812 10.1016/j.bmcl.2021.128274 MCF7 1
34303812 10.1016/j.bmcl.2021.128274 Unchecked 1

Data from ChEMBL 36 via Core Engine