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Compound Detail

CHEMBL4468834

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468834
Phase Preclinical
Structure Type MOL
InChI Key AUUAQVXOSSGYPF-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
3.96
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23BrN2O3S2
MW 471.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

Kd 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.7 9.435 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.22 8.85 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.85 8.725 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.1 7.475 0.8 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.82 8.82 1.5 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.6 8.6 2.5 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.54 8.54 2.9 1
Carbonic anhydrase 2
CHEMBL205
 Kd 8.48 8.48 3.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.46 7.27 3.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.44 8.44 3.6 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.0 6.885 9.9 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.48 6.07 33.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.02 nM 10.7 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 0.14 nM 9.85 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.8 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 1.5 nM 8.82 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.9 nM 8.54 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 3.5 nM 8.46 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 3.6 nM 8.44 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 6.7 nM 8.17 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 9.9 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 33.0 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 830.0 nM 6.08 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1400.0 nM 5.85 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 1700.0 nM 5.77 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 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