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Compound Detail

CHEMBL1565276

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NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1565276
Phase Preclinical
Structure Type MOL
InChI Key OPPCVEVPKHRJNY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.69
ALogP
4
HBA
1
HBD
75.8
PSA (Ų)
0.75
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 C21H19N3O2S
MW 377.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

Ki 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 6.5 6.5 316.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.38 6.38 412.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 316.7 nM 6.5 Inhibition of human CA1 32795767
Carbonic anhydrase 2 Ki = 412.5 nM 6.38 Inhibition of human CA2 32795767

Literature References

PubMed DOI Target Context # Activities
29028528 10.1016/j.ejmech.2017.09.060 Yellow fever virus 2
29028528 10.1016/j.ejmech.2017.09.060 Unchecked 2
29028528 10.1016/j.ejmech.2017.09.060 BHK-21 1
29028528 10.1016/j.ejmech.2017.09.060 Bovine viral diarrhea virus 1 1
29028528 10.1016/j.ejmech.2017.09.060 MT4 1
29028528 10.1016/j.ejmech.2017.09.060 Human immunodeficiency virus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Mammalian orthoreovirus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Vero 76 1
29028528 10.1016/j.ejmech.2017.09.060 Enterovirus C 1
29028528 10.1016/j.ejmech.2017.09.060 Vaccinia virus 1
29028528 10.1016/j.ejmech.2017.09.060 Human alphaherpesvirus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Vesicular stomatitis Indiana virus 1
29028528 10.1016/j.ejmech.2017.09.060 Human orthopneumovirus 1
32795767 10.1016/j.ejmech.2020.112666 Carbonic anhydrase 1 1
32795767 10.1016/j.ejmech.2020.112666 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine