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Compound Detail

CHEMBL3798446

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NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798446
Phase Preclinical
Structure Type MOL
InChI Key SWJLGRBJIPSPCI-UHFFFAOYSA-N
7
Targets
18
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
2.22
ALogP
5
HBA
1
HBD
95.0
PSA (Ų)
0.73
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 C15H12ClN3O3S
MW 349.80
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.01

Activity Summary

Kd 18 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 9.89 8.8633 0.1 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.72 8.77 0.2 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.48 8.69 0.3 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.22 8.0833 0.6 3
Carbonic anhydrase 1
CHEMBL4105955
 Kd 8.85 8.85 1.4 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.3 7.98 5.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.08 6.97 8.4 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.3 10'8/M/s Homo sapiens
Ka 3.5 10'7/M/s Homo sapiens
Ka 1.1 10'7/M/s Homo sapiens
Ka 5.5 10'6/M/s Homo sapiens
Ka 5.2 10'7/M/s Homo sapiens
Ka 2.0 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 = 0.13 nM 9.89 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 13 Kd = 0.19 nM 9.72 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 7 Kd = 0.33 nM 9.48 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 0.6 nM 9.22 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 1 Kd = 1.4 nM 8.85 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 7 Kd = 1.5 nM 8.82 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 13 Kd = 3.2 nM 8.49 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 2 Kd = 3.3 nM 8.48 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 1 Kd = 5.0 nM 8.3 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 2 Kd = 6.0 nM 8.22 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 13 Kd = 8.0 nM 8.1 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 12 Kd = 8.4 nM 8.08 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 7 Kd = 17.0 nM 7.77 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 9 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 1 Kd = 22.0 nM 7.66 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 9 Kd = 47.0 nM 7.33 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 12 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 12 Kd = 450.0 nM 6.35 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033

Literature References

PubMed DOI Target Context # Activities
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 9 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 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