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Compound Detail

CHEMBL4168966

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NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168966
Phase Preclinical
Structure Type MOL
InChI Key JHJVKSXZTYMHHX-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
1.32
ALogP
5
HBA
4
HBD
121.5
PSA (Ų)
0.57
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 C16H18ClN3O4S
MW 383.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

Kd 20 meas. best 10.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.66 8.885 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.39 8.585 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.26 8.455 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.64 8.02 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.42 7.3 0.4 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.2 7.45 0.6 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.43 6.815 3.7 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.7 7.7 20.0 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.52 7.52 30.0 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.022 nM 10.66 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 12 Kd = 0.041 nM 10.39 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 0.055 nM 10.26 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 13 Kd = 0.23 nM 9.64 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 6 Kd = 0.38 nM 9.42 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 0.63 nM 9.2 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 3.7 nM 8.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 14 Kd = 20.0 nM 7.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 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 2 Kd = 76.9 nM 7.11 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 12 Kd = 167.0 nM 6.78 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 226.0 nM 6.65 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 13 Kd = 400.0 nM 6.4 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 2000.0 nM 5.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 6250.0 nM 5.2 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 6 Kd = 6670.0 nM 5.18 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 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 No relevant target 1
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