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Compound Detail

CHEMBL229727

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COc1cc(OC)c2nc3c(nc2c1)C(=O)c1cnncc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229727
Phase Preclinical
Structure Type MOL
InChI Key ONAIIUROHYQSCU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.21
ALogP
8
HBA
0
HBD
104.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N4O4
MW 322.28
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.02

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.58 7.58 26.0 1
XF498
CHEMBL613533
 IC50 7.48 7.48 33.0 1
SK-MEL-2
CHEMBL614917
 IC50 7.42 7.42 38.0 1
A549
CHEMBL392
 IC50 7.36 7.36 44.0 1
SK-OV-3
CHEMBL614925
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 26.0 nM 7.58 Anticancer activity against human HCT15 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 33.0 nM 7.48 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 38.0 nM 7.42 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
A549 IC50 = 44.0 nM 7.36 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
SK-OV-3 IC50 = 70.0 nM 7.16 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967

Literature References

PubMed DOI Target Context # Activities
17070967 10.1016/j.ejmech.2006.09.007 A549 1
17070967 10.1016/j.ejmech.2006.09.007 SK-OV-3 1
17070967 10.1016/j.ejmech.2006.09.007 SK-MEL-2 1
17070967 10.1016/j.ejmech.2006.09.007 XF498 1
17070967 10.1016/j.ejmech.2006.09.007 HCT-15 1

Data from ChEMBL 36 via Core Engine