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Compound Detail

CHEMBL229004

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

Basic Information

ChEMBL ID CHEMBL229004
Phase Preclinical
Structure Type MOL
InChI Key JUMAJRYRBLTOKZ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

330.2
MW (Da)
2.21
ALogP
6
HBA
0
HBD
85.7
PSA (Ų)
0.49
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 C15H5F3N4O2
MW 330.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.1 7.1 79.0 1
XF498
CHEMBL613533
 IC50 6.94 6.94 116.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.94 6.94 116.0 1
A549
CHEMBL392
 IC50 6.76 6.76 174.0 1
HCT-15
CHEMBL612263
 IC50 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 79.0 nM 7.1 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 116.0 nM 6.94 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 116.0 nM 6.94 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
A549 IC50 = 174.0 nM 6.76 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 195.0 nM 6.71 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 XF498 1
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 HCT-15 1

Data from ChEMBL 36 via Core Engine