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Compound Detail

CHEMBL4468310

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NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468310
Phase Preclinical
Structure Type MOL
InChI Key YPSKJNDXYRNLMM-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
2.11
ALogP
5
HBA
3
HBD
109.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrN2O4S2
MW 445.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.44

Activity Summary

Kd 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.7 9.405 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.7 9.295 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.52 9.205 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.22 8.94 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.15 8.845 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.385 0.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.47 8.215 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.24 8.12 0.6 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.77 7.145 1.7 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.52 7.335 3.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.77 6.655 17.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.0 5.585 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.17 nM 9.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.34 nM 9.47 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.57 nM 9.24 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.7 nM 8.77 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 3.0 nM 8.52 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 7.7 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 1 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053

Literature References

PubMed DOI Target Context # Activities
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 9 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 14 2
31740053 10.1016/j.ejmech.2019.111825 No relevant target 1

Data from ChEMBL 36 via Core Engine