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Compound Detail

CHEMBL4161701

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

Basic Information

ChEMBL ID CHEMBL4161701
Phase Preclinical
Structure Type MOL
InChI Key RDMRYOCVRCBAOX-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

359.9
MW (Da)
2.61
ALogP
4
HBA
3
HBD
115.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22ClN3O3S
MW 359.88
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.44

Activity Summary

Kd 12 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 8.51 6.98 3.1 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 8.02 8.02 9.6 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.72 6.16 19.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.51 6.145 31.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.44 7.44 36.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 3.1 nM 8.51 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 3 Kd = 9.6 nM 8.02 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 7 Kd = 19.0 nM 7.72 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 1 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 6 Kd = 36.0 nM 7.44 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 200.0 nM 6.7 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 2 Kd = 3570.0 nM 5.45 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 1 Kd = 16700.0 nM 4.78 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 7 Kd = 25000.0 nM 4.6 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 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 4 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 1
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine