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Compound Detail

CHEMBL4081098

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NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081098
Phase Preclinical
Structure Type MOL
InChI Key JCMFNSIKKLYXCX-NXVVXOECSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
1.46
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.63
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 C19H16N4O4S2
MW 428.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

Ki 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 6.58 6.58 261.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.57 6.57 267.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.48 6.48 329.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.06 6.06 875.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 261.6 nM 6.58 Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... 28109946
Carbonic anhydrase 7 Ki = 267.6 nM 6.57 Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior... 28109946
Carbonic anhydrase 4 Ki = 329.3 nM 6.48 Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... 28109946
Carbonic anhydrase 1 Ki = 875.4 nM 6.06 Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... 28109946

Literature References

PubMed DOI Target Context # Activities
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 1 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 2 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 4 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 7 1

Data from ChEMBL 36 via Core Engine