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Compound Detail

CHEMBL4170371

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

Basic Information

ChEMBL ID CHEMBL4170371
Phase Preclinical
Structure Type MOL
InChI Key WFMCWVKJGYZDDZ-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
1.98
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.59
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 C17H20ClN3O4S
MW 397.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.86

Activity Summary

Kd 22 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 11.0 9.24 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.74 9.02 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.42 8.66 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.11 8.355 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.4 7.325 0.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.14 7.57 0.7 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.85 7.15 1.4 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.12 6.48 7.6 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.82 6.26 15.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.48 7.48 33.3 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.01 nM 11.0 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.018 nM 10.74 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 7 Kd = 0.038 nM 10.42 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 12 Kd = 0.077 nM 10.11 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 0.4 nM 9.4 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 0.72 nM 9.14 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1.4 nM 8.85 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 7.6 nM 8.12 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 1 Kd = 15.0 nM 7.82 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 14 Kd = 33.3 nM 7.48 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 33.3 nM 7.48 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 3 Kd = 38.0 nM 7.42 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 2 Kd = 50.0 nM 7.3 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 7 Kd = 125.0 nM 6.9 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 12 Kd = 250.0 nM 6.6 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 13 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 3570.0 nM 5.45 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 5560.0 nM 5.25 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 14300.0 nM 4.84 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 1 Kd = 20000.0 nM 4.7 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