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Compound Detail

CHEMBL3585550

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NS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2ccc(CC(Cl)Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585550
Phase Preclinical
Structure Type MOL
InChI Key YNEZSXSLMWQAKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
3.20
ALogP
4
HBA
4
HBD
113.3
PSA (Ų)
0.42
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 C16H16Cl2N4O3S2
MW 447.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.12 6.12 756.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 756.0 nM 6.12 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