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Compound Detail

CHEMBL4165543

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NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165543
Phase Preclinical
Structure Type MOL
InChI Key QVLTZDXCCQBDLM-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
1.84
ALogP
5
HBA
4
HBD
121.5
PSA (Ų)
0.53
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 -1.42

Activity Summary

Kd 22 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.89 9.285 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.33 8.72 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.85 8.285 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.11 7.69 0.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.06 7.45 0.9 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.44 6.52 3.6 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.08 8.08 8.3 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 7.7 6.15 20.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.31 5.895 49.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.22 7.22 60.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 0.013 nM 10.89 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 14 Kd = 0.047 nM 10.33 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.14 nM 9.85 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 0.77 nM 9.11 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 0.88 nM 9.06 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 6 Kd = 3.6 nM 8.44 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 8.33 nM 8.08 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 20.0 nM 7.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 20.8 nM 7.68 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 1 Kd = 49.0 nM 7.31 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 3 Kd = 60.0 nM 7.22 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 14 Kd = 76.9 nM 7.11 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 170.0 nM 6.77 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 2 Kd = 192.0 nM 6.72 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 13 Kd = 540.0 nM 6.27 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 1430.0 nM 5.84 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 25000.0 nM 4.6 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 25000.0 nM 4.6 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 3 2
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 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 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 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