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Compound Detail

CHEMBL4174214

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

Basic Information

ChEMBL ID CHEMBL4174214
Phase Preclinical
Structure Type MOL
InChI Key WVNMCWQJUJCKNS-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
3.26
ALogP
4
HBA
3
HBD
101.3
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 C17H26ClN3O3S
MW 387.93
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.59

Activity Summary

Kd 20 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.96 9.33 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.96 8.4 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.1 7.57 0.8 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.92 7.405 1.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.52 6.65 3.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.11 6.555 7.7 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.89 6.335 13.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.02 7.02 96.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.89 5.445 130.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.011 nM 10.96 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 0.11 nM 9.96 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 0.8 nM 9.1 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1.2 nM 8.92 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 3.0 nM 8.52 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 7.7 nM 8.11 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 13.0 nM 7.89 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 9 Kd = 20.0 nM 7.7 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 3 Kd = 96.0 nM 7.02 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 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 14 Kd = 143.0 nM 6.84 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 370.0 nM 6.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 2 Kd = 909.0 nM 6.04 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1300.0 nM 5.89 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 16700.0 nM 4.78 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 7 Kd = 16700.0 nM 4.78 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 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 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 4 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine