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Compound Detail

CHEMBL3585566

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Cc1cc(C)cc(N(C(=O)Nc2ccccc2S(N)(=O)=O)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585566
Phase Preclinical
Structure Type MOL
InChI Key ILZDDIDYWFTXSH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.32
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.69
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 C21H21N3O3S
MW 395.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.47

Activity Summary

Ki 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.39 5.39 4095.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4095.0 nM 5.39 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