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Compound Detail

CHEMBL4170058

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170058
Phase Preclinical
Structure Type MOL
InChI Key BCMBBMOZXLTCFQ-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
3.24
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.55
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 C18H22BrN3O3S
MW 440.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

Kd 18 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 9.43 7.955 0.4 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.43 7.875 0.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.0 7.445 1.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.44 7.44 36.0 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.02 7.02 96.0 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 6.96 6.08 110.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 6.82 6.82 150.0 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 = 0.37 nM 9.43 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 14 Kd = 0.37 nM 9.43 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 0.99 nM 9.0 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 36.0 nM 7.44 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 13 Kd = 110.0 nM 6.96 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 7 Kd = 150.0 nM 6.82 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 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 2 Kd = 333.0 nM 6.48 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 1 Kd = 370.0 nM 6.43 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 14 Kd = 474.0 nM 6.32 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 12 Kd = 1280.0 nM 5.89 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 13 Kd = 6250.0 nM 5.2 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 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 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 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 Carbonic anhydrase 5B, mitochondrial 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine