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Compound Detail

CHEMBL4571323

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O=C1Nc2ccc(F)cc2S(=O)(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571323
Phase Preclinical
Structure Type MOL
InChI Key ITUAGWGFDMMEMY-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
0.65
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5FN2O3S
MW 216.19
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 5.56
Ki 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.72 7.72 19.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.6 7.6 24.9 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.36 6.36 435.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.27 6.27 533.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.15 6.15 708.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.89 5.89 1289.0 1
HCT-116
CHEMBL394
 IC50 5.56 5.485 2730.0 2
PC-3
CHEMBL390
 IC50 5.18 5.05 6530.0 2
A549
CHEMBL392
 IC50 4.82 4.78 15010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 19.1 nM 7.72 Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 12 Ki = 24.9 nM 7.6 Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... 31794211
Carbonic anhydrase 7 Ki = 435.5 nM 6.36 Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 2 Ki = 533.6 nM 6.27 Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 4 Ki = 708.6 nM 6.15 Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 1 Ki = 1289.0 nM 5.89 Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to... 31794211
HCT-116 IC50 = 2730.0 nM 5.56 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
HCT-116 IC50 = 3860.0 nM 5.41 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
PC-3 IC50 = 6530.0 nM 5.18 Antiproliferative activity against human PC3 cells measured after 72 hrs under C... 31794211
PC-3 IC50 = 11980.0 nM 4.92 Antiproliferative activity against human PC3 cells measured after 72 hrs under n... 31794211
A549 IC50 = 15010.0 nM 4.82 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
A549 IC50 = 18320.0 nM 4.74 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211

Literature References

PubMed DOI Target Context # Activities
31794211 10.1021/acs.jmedchem.9b01669 HCT-116 8
31794211 10.1021/acs.jmedchem.9b01669 Unchecked 3
31794211 10.1021/acs.jmedchem.9b01669 A549 2
31794211 10.1021/acs.jmedchem.9b01669 PC-3 2
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 1 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 2 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 4 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 7 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 9 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 12 1
31794211 10.1021/acs.jmedchem.9b01669 WI-38 1

Data from ChEMBL 36 via Core Engine