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Compound Detail

CHEMBL2336899

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NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2336899
Phase Preclinical
Structure Type MOL
InChI Key QLLMBUSGLORSMJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.71
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.48
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 C21H15F3N4O2S
MW 444.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 IC50 = 690.0 nM 6.16 Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped fl... 23429054

Literature References

PubMed DOI Target Context # Activities
23429054 10.1016/j.ejmech.2013.01.030 Carbonic anhydrase 9 1
23429054 10.1016/j.ejmech.2013.01.030 Carbonic anhydrase 2 1
23429054 10.1016/j.ejmech.2013.01.030 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine