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Compound Detail

CHEMBL3585567

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Cc1ccc(C)c(N(C(=O)Nc2ccccc2S(N)(=O)=O)c2ccccc2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585567
Phase Preclinical
Structure Type MOL
InChI Key XYDPXCTULKXYFN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.46
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.66
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 C21H20FN3O3S
MW 413.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.48 5.48 3321.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3321.0 nM 5.48 Inhibition of Plasmodium falciparum recombinant carbonic anhydrase 25466203

Literature References

PubMed DOI Target Context # Activities
25466203 10.1016/j.bmcl.2014.10.089 Unchecked 1

Data from ChEMBL 36 via Core Engine