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Compound Detail

CHEMBL604574

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C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604574
Phase Preclinical
Structure Type MOL
InChI Key NRDVEJNVMZGRPX-GEVRCRHISA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
4.55
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F6N3O3
MW 395.26
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

IC50 1 meas.
Ki 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystine/glutamate transporter
CHEMBL1075149
 Ki 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystine/glutamate transporter Ki = 64000.0 nM 4.19 Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system ... 19932968

Literature References

PubMed DOI Target Context # Activities
19932968 10.1016/j.bmc.2009.11.001 Cystine/glutamate transporter 5

Data from ChEMBL 36 via Core Engine