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Compound Detail

CHEMBL3799296

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NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799296
Phase Preclinical
Structure Type MOL
InChI Key XGDKZWDANQETLY-UHFFFAOYSA-N
7
Targets
20
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.57
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.74
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 C15H13N3O3S
MW 315.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.98

Activity Summary

Kd 20 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 8.89 6.9267 1.3 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.89 7.1225 1.3 4
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.68 6.68 2.1 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.64 6.72 2.3 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.0 6.1733 10.0 3
Carbonic anhydrase 1
CHEMBL4105955
 Kd 6.7 6.7 200.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 5.77 5.065 1700.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 7.6 10'5/M/s Homo sapiens
Ka 7.5 10'8/M/s Homo sapiens
Ka 4.9 10'8/M/s Homo sapiens
Ka 7.3 10'4/M/s Homo sapiens
Ka 3.5 10'7/M/s Homo sapiens
Ka 4.0 10'6/M/s Homo sapiens
Ka 3.1 10'8/M/s Homo sapiens
Ka 5.1 10'7/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 1.3 nM 8.89 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 9 Kd = 1.3 nM 8.89 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 7 Kd = 2.1 nM 8.68 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 2.3 nM 8.64 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 12 Kd = 10.0 nM 8.0 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 9 Kd = 200.0 nM 6.7 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 1 Kd = 200.0 nM 6.7 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 240.0 nM 6.62 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 13 Kd = 520.0 nM 6.28 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 9 Kd = 520.0 nM 6.28 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 2 Kd = 760.0 nM 6.12 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 13 Kd = 910.0 nM 6.04 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 13 Kd = 1200.0 nM 5.92 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 7 Kd = 1500.0 nM 5.82 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 1 Kd = 1700.0 nM 5.77 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 2 Kd = 1700.0 nM 5.77 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 2900.0 nM 5.54 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 12 Kd = 4300.0 nM 5.37 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 12 Kd = 7100.0 nM 5.15 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 1 Kd = 44000.0 nM 4.36 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033

Literature References

PubMed DOI Target Context # Activities
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 6
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 6
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 9 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 4
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 1 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3

Data from ChEMBL 36 via Core Engine