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Compound Detail

CHEMBL229678

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CCc1cccc2nc3c(nc12)C(=O)c1cnncc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229678
Phase Preclinical
Structure Type MOL
InChI Key JNVMLBLPMYUGCM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.76
ALogP
6
HBA
0
HBD
85.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N4O2
MW 290.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.15

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1
HCT-15
CHEMBL612263
 IC50 7.92 7.92 12.0 1
XF498
CHEMBL613533
 IC50 7.89 7.89 13.0 1
SK-MEL-2
CHEMBL614917
 IC50 7.72 7.72 19.0 1
SK-OV-3
CHEMBL614925
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10.0 nM 8.0 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 12.0 nM 7.92 Anticancer activity against human HCT15 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 13.0 nM 7.89 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 19.0 nM 7.72 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
SK-OV-3 IC50 = 34.0 nM 7.47 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