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Compound Detail

CHEMBL4162133

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

Basic Information

ChEMBL ID CHEMBL4162133
Phase Preclinical
Structure Type MOL
InChI Key ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
1.32
ALogP
5
HBA
2
HBD
115.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14Cl2N2O5S
MW 369.23
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.40

Activity Summary

Kd 48 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.92 8.8475 0.1 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.59 8.44 0.3 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.28 8.2325 0.5 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.19 8.0225 0.7 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.15 8.0675 0.7 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.7 7.3075 2.0 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.62 7.545 2.4 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.21 7.1875 6.1 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.85 6.9575 14.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.7 5.7275 200.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.66 5.475 220.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.77 4.88 1700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.12 nM 9.92 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 7 Kd = 0.12 nM 9.92 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 4 Kd = 0.27 nM 9.57 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.52 nM 9.28 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.56 nM 9.25 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 0.65 nM 9.19 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 0.71 nM 9.15 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 14 Kd = 0.76 nM 9.12 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.77 nM 9.11 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 6 Kd = 2.0 nM 8.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 2.1 nM 8.68 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 12 Kd = 2.4 nM 8.62 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 12 Kd = 2.5 nM 8.6 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 6.1 nM 8.21 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 6.5 nM 8.19 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 13 Kd = 15.0 nM 7.82 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 13 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 1 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 2 2

Data from ChEMBL 36 via Core Engine