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Compound Detail

CHEMBL3585546

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COc1ccc2oc(=O)cc(CC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585546
Phase Preclinical
Structure Type MOL
InChI Key OZZUJMMUGXIIBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.63
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O6S
MW 388.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.34 5.34 4578.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4578.0 nM 5.34 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