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Compound Detail

CHEMBL4159066

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159066
Phase Preclinical
Structure Type MOL
InChI Key LWZZWCZCKSLZBX-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

416.0
MW (Da)
4.04
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.58
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 C19H30ClN3O3S
MW 415.99
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

Kd 20 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 9.96 8.43 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.29 7.735 0.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.82 7.26 1.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.44 6.57 3.6 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.18 6.68 6.6 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.0 8.0 10.0 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.91 7.91 12.2 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.02 7.02 96.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 6.57 6.57 270.0 1
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 2 Kd = 0.11 nM 9.96 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 12 Kd = 0.51 nM 9.29 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 1.5 nM 8.82 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 5B, mitochondrial Kd = 6.6 nM 8.18 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 10.0 nM 8.0 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 12.2 nM 7.91 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 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 2 Kd = 125.0 nM 6.9 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 270.0 nM 6.57 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 1 Kd = 370.0 nM 6.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 12 Kd = 667.0 nM 6.18 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 7 Kd = 2000.0 nM 5.7 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 6670.0 nM 5.18 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

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