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Compound Detail

CHEMBL4166643

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CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166643
Phase Preclinical
Structure Type MOL
InChI Key QKIXSEIIKHMOKR-UHFFFAOYSA-N
12
Targets
48
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.1
MW (Da)
2.39
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14Br2N2O3S
MW 414.12
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.47

Activity Summary

Kd 48 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.52 9.34 0.0 4
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.0 8.815 0.1 4
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.0 8.76 0.1 4
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.96 8.8525 0.1 4
Carbonic anhydrase 2
CHEMBL205
 Kd 9.85 8.725 0.1 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.5275 0.2 4
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.68 8.52 0.2 4
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.49 8.0125 0.3 4
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.38 7.405 4.2 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.48 6.44 33.0 4
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.43 6.1625 37.0 4
Carbonic anhydrase 1
CHEMBL261
 Kd 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.03 nM 10.52 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 7 Kd = 0.032 nM 10.49 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 14 Kd = 0.1 nM 10.0 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 14 Kd = 0.1 nM 10.0 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 0.11 nM 9.96 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 9 Kd = 0.11 nM 9.96 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 2 Kd = 0.14 nM 9.85 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 2 Kd = 0.14 nM 9.85 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.17 nM 9.77 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 0.18 nM 9.74 Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ... 30006175
Carbonic anhydrase 12 Kd = 0.21 nM 9.68 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 0.21 nM 9.68 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 0.32 nM 9.49 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 6 Kd = 0.33 nM 9.48 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 13 Kd = 4.2 nM 8.38 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 13 Kd = 4.2 nM 8.38 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 7 Kd = 6.67 nM 8.18 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 7 Kd = 6.7 nM 8.17 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 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 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2

Data from ChEMBL 36 via Core Engine