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Compound Detail

CHEMBL229723

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O=C1c2cnncc2C(=O)c2nc3cc(OC(F)(F)F)ccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229723
Phase Preclinical
Structure Type MOL
InChI Key BGEMJGUECGHJCV-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.2
MW (Da)
2.09
ALogP
7
HBA
0
HBD
94.9
PSA (Ų)
0.52
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 C15H5F3N4O3
MW 346.22
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 5 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.2 7.2 63.0 1
HCT-15
CHEMBL612263
 IC50 7.13 7.13 74.0 1
SK-MEL-2
CHEMBL614917
 IC50 7.07 7.07 85.0 1
XF498
CHEMBL613533
 IC50 7.01 7.01 98.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 63.0 nM 7.2 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 74.0 nM 7.13 Anticancer activity against human HCT15 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 85.0 nM 7.07 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 98.0 nM 7.01 Anticancer activity against human XF498 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