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Compound Detail

CHEMBL390312

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O=C1C(=O)c2c(nc3ccc(Cl)cn23)-c2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390312
Phase Preclinical
Structure Type MOL
InChI Key XQLDSZMTBZNFBP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

283.7
MW (Da)
2.43
ALogP
5
HBA
0
HBD
64.3
PSA (Ų)
0.59
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 C14H6ClN3O2
MW 283.67
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.01

Activity Summary

IC50 5 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.34 7.34 46.0 1
XF498
CHEMBL613533
 IC50 6.91 6.91 124.0 1
A549
CHEMBL392
 IC50 6.9 6.9 126.0 1
HCT-15
CHEMBL612263
 IC50 6.87 6.87 134.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.85 6.85 141.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 46.0 nM 7.34 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 124.0 nM 6.91 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
A549 IC50 = 126.0 nM 6.9 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 134.0 nM 6.87 Anticancer activity against human HCT15 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 141.0 nM 6.85 Anticancer activity against human SK-MEL-2 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