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Compound Detail

CHEMBL4446052

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446052
Phase Preclinical
Structure Type MOL
InChI Key YNYNIHPTYGGERR-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
4.05
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.61
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 C17H25BrN2O3S2
MW 449.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 11.0 9.81 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.52 9.36 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.96 8.685 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.55 8.53 0.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.28 9.28 0.5 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.16 7.635 0.7 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.15 9.15 0.7 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.08 9.08 0.8 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.85 8.85 1.4 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.48 7.46 3.3 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.07 6.98 8.6 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.28 5.97 53.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.28 nM 9.55 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.53 nM 9.28 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.69 nM 9.16 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.71 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.83 nM 9.08 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.4 nM 8.62 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 6.3 nM 8.2 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 8.6 nM 8.07 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 39.0 nM 7.41 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 53.0 nM 7.28 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 360.0 nM 6.44 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 770.0 nM 6.11 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 1300.0 nM 5.89 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 22000.0 nM 4.66 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 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