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Compound Detail

CHEMBL4437818

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437818
Phase Preclinical
Structure Type MOL
InChI Key JICSIQIOJHYBBO-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.78
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.64
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 C17H19BrN2O3S2
MW 443.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.47

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 9.7 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.4 9.2 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.96 8.75 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.23 7.655 0.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.1 9.1 0.8 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.03 7.96 0.9 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.6 8.6 2.5 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.54 8.54 2.9 1
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.46 8.46 3.5 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.21 7.145 6.1 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.89 6.53 13.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.77 6.625 17.0 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 2 Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.59 nM 9.23 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 0.8 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 0.93 nM 9.03 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 2.9 nM 8.54 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 3.5 nM 8.46 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 4.0 nM 8.4 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 6.1 nM 8.21 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 3 Kd = 13.0 nM 7.89 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 29.0 nM 7.54 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 130.0 nM 6.89 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 1 Kd = 830.0 nM 6.08 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 830.0 nM 6.08 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 3300.0 nM 5.48 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 6700.0 nM 5.17 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