Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL69149

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69149
Phase Preclinical
Structure Type MOL
InChI Key XEEATOCFEUTHHG-RQZCQDPDSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
0.57
ALogP
6
HBA
1
HBD
107.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H5F5N4O3S2
MW 388.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

Ki 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.82 8.82 1.5 2
Carbonic anhydrase 4
CHEMBL281
 Ki 8.1 8.1 8.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.54 7.54 29.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.57 6.57 270.0 2
Unchecked
CHEMBL612545
 Ki 5.16 5.16 6867.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1.5 nM 8.82 Compound was evaluated for inhibition against human carbonic anhydrase II 14684331
Carbonic anhydrase 2 Ki = 1.5 nM 8.82 Inhibition of human recombinant carbonic anhydrase II (CA2) 11087579
Carbonic anhydrase 4 Ki = 8.0 nM 8.1 Compound was evaluated for inhibition against bovine carbonic anhydrase IV 14684331
Carbonic anhydrase 4 Ki = 8.0 nM 8.1 Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes 11087579
Carbonic anhydrase 9 Ki = 29.0 nM 7.54 Compound was evaluated for inhibition against human carbonic anhydrase IX 14684331
Carbonic anhydrase 1 Ki = 270.0 nM 6.57 Compound was evaluated for inhibition against human carbonic anhydrase I 14684331
Carbonic anhydrase 1 Ki = 270.0 nM 6.57 Inhibition of human recombinant carbonic anhydrase I (CA1) 11087579
Unchecked Ki = 6867.0 nM 5.16 Inhibition of Plasmodium falciparum recombinant carbonic anhydrase 18805693
Unchecked Ki = 6867.0 nM 5.16 Inhibition of Plasmodium falciparum recombinant carbonic anhydrase 25466203

Literature References

PubMed DOI Target Context # Activities
11087579 10.1021/jm000296j Oryctolagus cuniculus 3
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 1 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 2 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 4 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 9 1
11087579 10.1021/jm000296j Carbonic anhydrase 1 1
11087579 10.1021/jm000296j Carbonic anhydrase 2 1
11087579 10.1021/jm000296j Carbonic anhydrase 4 1
18805693 10.1016/j.bmcl.2008.09.030 Unchecked 1
18805693 10.1016/j.bmcl.2008.09.030 Plasmodium falciparum 1
25466203 10.1016/j.bmcl.2014.10.089 Unchecked 1

Data from ChEMBL 36 via Core Engine