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Compound Detail

CHEMBL4847624

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COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847624
Phase Preclinical
Structure Type MOL
InChI Key XFWWVOBRRAOJSE-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F2N3O4S
MW 473.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 7 meas. best 8.42
Ki 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 8.48 8.48 3.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.48 8.3933 3.3 3
Carbonic anhydrase 1
CHEMBL261
 IC50 8.42 8.4067 3.8 3
Carbonic anhydrase 2
CHEMBL205
 Ki 8.37 8.3467 4.3 3
Carbonic anhydrase 2
CHEMBL205
 IC50 8.35 8.3033 4.5 3
Acetylcholinesterase
CHEMBL220
 IC50 8.2 8.2 6.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 3.3 nM 8.48 Binding affinity to human CA1 assessed as inhibition constant by Lineweaver-Burk... 33121862
Carbonic anhydrase 1 Ki = 3.3 nM 8.48 Inhibition of human CA1 32795767
Acetylcholinesterase Ki = 3.28 nM 8.48 Inhibition of AChE (unknown origin) 32795767
Carbonic anhydrase 1 IC50 = 3.77 nM 8.42 Inhibition of human CA1 by spectrophotometer based analysis 33121862
Carbonic anhydrase 1 IC50 = 3.77 nM 8.42 Inhibition of human CA1 32795767
Carbonic anhydrase 1 IC50 = 4.18 nM 8.38 Inhibition of human CA1 by stopped-flow assay 33905966
Carbonic anhydrase 2 Ki = 4.29 nM 8.37 Binding affinity to human CA2 assessed as inhibition constant by Lineweaver-Burk... 33121862
Carbonic anhydrase 2 Ki = 4.29 nM 8.37 Inhibition of human CA2 32795767
Carbonic anhydrase 2 IC50 = 4.45 nM 8.35 Inhibition of human CA2 by spectrophotometer based analysis 33121862
Carbonic anhydrase 2 IC50 = 4.45 nM 8.35 Inhibition of human CA2 32795767
Carbonic anhydrase 2 Ki = 5.02 nM 8.3 Inhibition of human CA2 by stopped-flow assay 33905966
Carbonic anhydrase 1 Ki = 5.95 nM 8.22 Inhibition of human CA1 by stopped-flow assay 33905966
Carbonic anhydrase 2 IC50 = 6.24 nM 8.21 Inhibition of human CA2 by stopped-flow assay 33905966
Acetylcholinesterase IC50 = 6.36 nM 8.2 Inhibition of AChE (unknown origin) 32795767

Literature References

PubMed DOI Target Context # Activities
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 1 3
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 2 3
32795767 10.1016/j.ejmech.2020.112666 Carbonic anhydrase 1 3
32795767 10.1016/j.ejmech.2020.112666 Carbonic anhydrase 2 3
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 1 2
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 2 2
32795767 10.1016/j.ejmech.2020.112666 Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine