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Compound Detail

CHEMBL4168997

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

Basic Information

ChEMBL ID CHEMBL4168997
Phase Preclinical
Structure Type MOL
InChI Key FASQQHIRLIBRPZ-UHFFFAOYSA-N
12
Targets
46
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.1
MW (Da)
0.58
ALogP
4
HBA
3
HBD
109.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10Br2N2O4S
MW 402.06
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.34

Activity Summary

Kd 46 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.22 8.99 0.1 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.54 8.32 0.3 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.52 8.2375 0.3 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.37 8.0875 0.4 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.36 8.1775 0.4 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.29 8.0875 0.5 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.96 7.4425 1.1 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.92 7.76 1.2 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.33 7.3025 4.7 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.41 6.32 39.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.4 6.0875 40.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.06 nM 10.22 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.064 nM 10.19 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 14 Kd = 0.29 nM 9.54 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.3 nM 9.52 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 4 Kd = 0.3 nM 9.52 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.31 nM 9.51 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 9 Kd = 0.43 nM 9.37 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 2 Kd = 0.44 nM 9.36 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 12 Kd = 0.51 nM 9.29 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 12 Kd = 0.51 nM 9.29 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 1.1 nM 8.96 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 1.2 nM 8.92 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 4.7 nM 8.33 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 13 Kd = 4.8 nM 8.32 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 16.7 nM 7.78 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 7 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine