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Compound Detail

CHEMBL4165896

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

Basic Information

ChEMBL ID CHEMBL4165896
Phase Preclinical
Structure Type MOL
InChI Key HPOYDHZZGCZYRF-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 -1.56

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 8.7925 0.1 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.44 8.3625 0.4 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.44 8.325 0.4 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.33 8.1275 0.5 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.28 8.2175 0.5 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.18 8.0125 0.7 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.1 7.99 0.8 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.85 7.4125 1.4 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.15 7.2125 7.1 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.85 6.865 14.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.72 5.5 190.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.82 4.905 1500.0 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 human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.14 nM 9.85 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 2 Kd = 0.36 nM 9.44 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 0.36 nM 9.44 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 0.39 nM 9.41 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 14 Kd = 0.4 nM 9.4 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 4 Kd = 0.47 nM 9.33 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.52 nM 9.28 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 0.55 nM 9.26 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 0.58 nM 9.24 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 0.66 nM 9.18 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 9 Kd = 0.69 nM 9.16 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 12 Kd = 0.8 nM 9.1 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.85 nM 9.07 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 1.4 nM 8.85 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 1.6 nM 8.8 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 7.1 nM 8.15 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 7.9 nM 8.1 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 15.0 nM 7.82 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 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