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Compound Detail

CHEMBL490604

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NS(=O)(=O)c1ccc(CNC(=O)N(c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490604
Phase Preclinical
Structure Type MOL
InChI Key HOJIWLNBZUUALH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.38
ALogP
3
HBA
2
HBD
92.5
PSA (Ų)
0.71
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 C20H19N3O3S
MW 381.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

Ki 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.22 5.005 6030.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6030.0 nM 5.22 Inhibition of Plasmodium falciparum recombinant carbonic anhydrase 25466203
Unchecked Ki = 16038.0 nM 4.79 Inhibition of Plasmodium falciparum recombinant carbonic anhydrase 18805693

Literature References

PubMed DOI Target Context # Activities
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