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Compound Detail

CHEMBL4166964

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

Basic Information

ChEMBL ID CHEMBL4166964
Phase Preclinical
Structure Type MOL
InChI Key WVMBHAOCSXODMK-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.2
MW (Da)
1.02
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12Cl2N2O4S
MW 327.19
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -2.15

Activity Summary

Kd 48 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.4 9.175 0.0 4
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.22 9.065 0.1 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.62 8.4975 0.2 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.47 8.3025 0.3 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.35 8.2675 0.5 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.08 7.6425 0.8 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.92 7.7925 1.2 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.72 7.645 1.9 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.0 7.065 10.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.44 6.44 36.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.34 6.115 46.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 6.14 5.2075 730.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Kd = 0.04 nM 10.4 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.05 nM 10.3 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
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 = 0.075 nM 10.12 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 14 Kd = 0.24 nM 9.62 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 0.27 nM 9.57 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 0.34 nM 9.47 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 9 Kd = 0.36 nM 9.44 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 2 Kd = 0.45 nM 9.35 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 2 Kd = 0.48 nM 9.32 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 6 Kd = 0.84 nM 9.08 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 0.93 nM 9.03 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1.9 nM 8.72 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 2.2 nM 8.66 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 4 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 7 Kd = 11.1 nM 7.96 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175

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