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Compound Detail

CHEMBL3797385

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NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797385
Phase Preclinical
Structure Type MOL
InChI Key OIERKPBIGGJOPY-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
5
PK Parameters
11
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 -1.78

Activity Summary

Kd 16 meas. best 10.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.42 8.89 0.0 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.82 8.3333 0.1 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.37 8.1567 0.4 3
Carbonic anhydrase 1
CHEMBL4105955
 Kd 9.15 9.15 0.7 1
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.0 7.4067 1.0 3
Carbonic anhydrase 2
CHEMBL205
 Kd 8.82 8.82 1.5 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.85 7.64 14.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.1 10'8/M/s Homo sapiens
Ka 1.3 10'7/M/s Homo sapiens
Ka 1.1 10'7/M/s Homo sapiens
Ka 1.5 10'8/M/s Homo sapiens
Ka 5.0 10'7/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.038 nM 10.42 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 0.15 nM 9.82 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 13 Kd = 0.43 nM 9.37 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 1 Kd = 0.7 nM 9.15 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 12 Kd = 1.0 nM 9.0 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 2 Kd = 1.5 nM 8.82 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 6.8 nM 8.17 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 7 Kd = 8.3 nM 8.08 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 1 Kd = 14.0 nM 7.85 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 18.0 nM 7.75 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 13 Kd = 24.0 nM 7.62 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 13 Kd = 33.0 nM 7.48 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 1 Kd = 37.0 nM 7.43 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 9 Kd = 37.0 nM 7.43 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 12 Kd = 190.0 nM 6.72 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 12 Kd = 320.0 nM 6.5 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 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 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