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Compound Detail

CHEMBL4163518

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163518
Phase Preclinical
Structure Type MOL
InChI Key CFAJZNAOOOFZDC-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
3.13
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClN3O3S
MW 395.91
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.69

Activity Summary

Kd 22 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.46 8.68 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.46 8.65 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.09 8.285 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.92 8.11 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.92 6.81 1.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.31 1.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.62 6.865 2.4 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.7 6.09 20.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.52 7.52 30.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.4 7.4 40.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.08 7.08 84.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.035 nM 10.46 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.035 nM 10.46 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 12 Kd = 0.081 nM 10.09 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 0.12 nM 9.92 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 1.2 nM 8.92 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 2.4 nM 8.62 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 3 Kd = 30.0 nM 7.52 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 9 Kd = 40.0 nM 7.4 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 84.0 nM 7.08 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 2 Kd = 125.0 nM 6.9 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 14 Kd = 143.0 nM 6.84 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 333.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 500.0 nM 6.3 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 13 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 7690.0 nM 5.11 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 20000.0 nM 4.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 33300.0 nM 4.48 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 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 9 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 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 1
30006175 10.1016/j.ejmech.2018.06.059 Unchecked 1

Data from ChEMBL 36 via Core Engine