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Compound Detail

CHEMBL4205449

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NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205449
Phase Preclinical
Structure Type MOL
InChI Key KTMCVAZXKKRHMA-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

465.0
MW (Da)
4.15
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4O3S2
MW 465.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.79

Activity Summary

Kd 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.7 9.55 0.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 10.7 9.695 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.77 8.71 0.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.7 8.58 0.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.51 8.405 0.3 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.08 9.08 0.8 1
Carbonic anhydrase 2
CHEMBL205
 Kd 9.02 7.95 0.9 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.97 7.785 1.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.25 7.325 5.7 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.49 6.57 32.2 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.2 5.99 62.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.15 5.725 70.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Kd = 0.02 nM 10.7 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 0.17 nM 9.77 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 7 Kd = 0.2 nM 9.7 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 0.31 nM 9.51 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 14 Kd = 0.83 nM 9.08 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 0.95 nM 9.02 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 1.07 nM 8.97 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 5A, mitochondrial Kd = 2.04 nM 8.69 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 9 Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) e... 29305297
Carbonic anhydrase 13 Kd = 5.68 nM 8.25 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 5B, mitochondrial Kd = 22.2 nM 7.65 Binding affinity to recombinant human full length N-terminal His6-tagged mitocho... 29305297
Carbonic anhydrase 1 Kd = 32.2 nM 7.49 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 7 Kd = 34.5 nM 7.46 Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7... 29305297
Carbonic anhydrase 12 Kd = 50.0 nM 7.3 Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) ... 29305297
Carbonic anhydrase 3 Kd = 62.5 nM 7.2 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 6 Kd = 70.9 nM 7.15 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 2 Kd = 133.0 nM 6.88 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297
Carbonic anhydrase 4 Kd = 250.0 nM 6.6 Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase ... 29305297
Carbonic anhydrase 13 Kd = 400.0 nM 6.4 Binding affinity to recombinant human full length N-terminal His-tagged carbonic... 29305297

Literature References

PubMed DOI Target Context # Activities
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 14 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 13 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 12 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 9 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 7 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 6 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5B, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 5A, mitochondrial 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 4 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 3 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 2 2
29305297 10.1016/j.bmc.2017.12.035 Carbonic anhydrase 1 2
29305297 10.1016/j.bmc.2017.12.035 No relevant target 1

Data from ChEMBL 36 via Core Engine