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Compound Detail

CHEMBL4175740

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NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175740
Phase Preclinical
Structure Type MOL
InChI Key IPRGYSAYIGOGMN-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

269.1
MW (Da)
0.74
ALogP
3
HBA
2
HBD
103.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H6Cl2N2O3S
MW 269.11
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.89

Activity Summary

Kd 48 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.96 8.83 0.1 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.52 8.41 0.3 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.28 8.19 0.5 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.23 8.0525 0.6 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.18 8.07 0.7 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.15 7.725 0.7 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.15 8.0975 0.7 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.96 7.76 1.1 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.24 7.3125 5.8 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.72 6.735 19.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.36 6.1425 44.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 6.48 5.56 330.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.12 nM 9.92 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 14 Kd = 0.3 nM 9.52 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 14 Kd = 0.3 nM 9.52 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.53 nM 9.28 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.55 nM 9.26 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.59 nM 9.23 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 9 Kd = 0.61 nM 9.21 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 12 Kd = 0.66 nM 9.18 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 12 Kd = 0.67 nM 9.17 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.7 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 6 Kd = 0.71 nM 9.15 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 0.7 nM 9.15 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 0.71 nM 9.15 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.1 nM 8.96 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 13 Kd = 5.8 nM 8.24 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 13 Kd = 5.8 nM 8.24 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 19.2 nM 7.72 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 19.0 nM 7.72 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 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