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Compound Detail

CHEMBL4456851

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NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456851
Phase Preclinical
Structure Type MOL
InChI Key YEZJTTVQWKXURB-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

370.9
MW (Da)
2.42
ALogP
4
HBA
2
HBD
103.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClN2O3S2
MW 370.88
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.52

Activity Summary

Kd 24 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 11.0 9.625 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 11.0 9.585 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.15 8.875 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.05 8.725 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.0 8.7 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.89 8.775 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.385 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.04 7.42 0.9 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.66 7.47 2.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.6 8.6 2.5 1
Carbonic anhydrase 1
CHEMBL261
 Kd 7.89 6.775 13.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.12 5.71 75.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.01 nM 11.0 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 0.07 nM 10.15 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.09 nM 10.05 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.13 nM 9.89 Binding affinity to recombinant human carbonic anhydrase 13 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 6 Kd = 0.91 nM 9.04 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 2.2 nM 8.66 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 5.6 nM 8.25 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 6.7 nM 8.17 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 1 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 22.0 nM 7.66 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 75.0 nM 7.12 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 100.0 nM 7.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 530.0 nM 6.28 Binding affinity to recombinant human carbonic anhydrase 5a 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