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Compound Detail

CHEMBL4453778

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NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453778
Phase Preclinical
Structure Type MOL
InChI Key XFZDOSQYWUGODS-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
1.43
ALogP
4
HBA
1
HBD
83.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20FN3O3S
MW 377.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.93

Activity Summary

Ki 12 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.3 9.3 0.5 2
Carbonic anhydrase 1
CHEMBL261
 Ki 9.16 9.16 0.7 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.25 8.25 5.6 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.11 8.11 7.8 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.82 7.82 15.2 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.35 7.35 45.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.5 nM 9.3 Inhibition of recombinant full length human carbonic anhydrase-2 assessed as red... 30530195
Carbonic anhydrase 2 Ki = 0.5 nM 9.3 Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 1 Ki = 0.69 nM 9.16 Inhibition of recombinant full length human carbonic anhydrase-1 assessed as red... 30530195
Carbonic anhydrase 1 Ki = 0.69 nM 9.16 Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 12 Ki = 5.6 nM 8.25 Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction... 30530195
Carbonic anhydrase 12 Ki = 5.6 nM 8.25 Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417
Carbonic anhydrase 7 Ki = 7.8 nM 8.11 Inhibition of recombinant full length human carbonic anhydrase-7 assessed as red... 30530195
Carbonic anhydrase 7 Ki = 7.8 nM 8.11 Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 14 Ki = 15.2 nM 7.82 Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction... 30530195
Carbonic anhydrase 14 Ki = 15.2 nM 7.82 Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417
Carbonic anhydrase 9 Ki = 45.1 nM 7.35 Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction ... 30530195
Carbonic anhydrase 9 Ki = 45.1 nM 7.35 Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417

Literature References

PubMed DOI Target Context # Activities
30530195 10.1016/j.ejmech.2018.11.073 ADMET 2
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 1 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 2 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 7 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 9 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 12 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 14 1
30530195 10.1016/j.ejmech.2018.11.073 Mus musculus 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 1 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 2 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 7 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 9 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 12 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine