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Compound Detail

CHEMBL229682

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Cc1cnc2nc3c(n2c1)C(=O)C(=O)c1cccnc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229682
Phase Preclinical
Structure Type MOL
InChI Key PAMCROMTZDXCEV-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
1.48
ALogP
6
HBA
0
HBD
77.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8N4O2
MW 264.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.71

Activity Summary

IC50 5 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.74 6.74 183.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.54 6.54 286.0 1
XF498
CHEMBL613533
 IC50 6.42 6.42 382.0 1
A549
CHEMBL392
 IC50 6.13 6.13 745.0 1
HCT-15
CHEMBL612263
 IC50 6.01 6.01 978.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 183.0 nM 6.74 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 286.0 nM 6.54 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 382.0 nM 6.42 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
A549 IC50 = 745.0 nM 6.13 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 978.0 nM 6.01 Anticancer activity against human HCT15 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