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Compound Detail

CHEMBL4162451

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COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162451
Phase Preclinical
Structure Type MOL
InChI Key NKYZAALBVOKIMZ-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
2.11
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN3O4S
MW 389.91
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.76

Activity Summary

Kd 20 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.85 9.31 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.29 8.735 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.54 8.01 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.16 7.79 0.7 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.74 6.87 1.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.66 7.1 2.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.92 6.41 12.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.43 6.065 37.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.32 5.66 48.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.89 5.445 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 0.014 nM 10.85 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 14 Kd = 0.051 nM 10.29 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.29 nM 9.54 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 0.69 nM 9.16 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 6 Kd = 1.8 nM 8.74 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 7 Kd = 2.2 nM 8.66 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 12.0 nM 7.92 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 17.0 nM 7.77 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 1 Kd = 37.0 nM 7.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 3 Kd = 48.0 nM 7.32 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 14 Kd = 66.7 nM 7.18 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 130.0 nM 6.89 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 2 Kd = 333.0 nM 6.48 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 380.0 nM 6.42 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 2860.0 nM 5.54 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 10000.0 nM 5.0 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 12500.0 nM 4.9 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 20000.0 nM 4.7 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 3 Kd = 100000.0 nM 4.0 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 100000.0 nM 4.0 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 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 1
30006175 10.1016/j.ejmech.2018.06.059 Unchecked 1

Data from ChEMBL 36 via Core Engine