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Compound Detail

CHEMBL278603

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CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278603
Phase Preclinical
Structure Type MOL
InChI Key ATYLCJOUAUSNKE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
0.08
ALogP
8
HBA
3
HBD
161.2
PSA (Ų)
0.65
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 C10H10FN5O5S3
MW 395.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.51

Activity Summary

Ki 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.0 8.96 1.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 8.4 8.4 4.0 2
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.24 8.23 5.7 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.1 7.1 79.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1.0 nM 9.0 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 1.2 nM 8.92 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 4 Ki = 4.0 nM 8.4 Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... 12747790
Carbonic anhydrase 4 Ki = 4.0 nM 8.4 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Unchecked Ki = 5.0 nM 8.3 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 1 Ki = 5.7 nM 8.24 Inhibition constant determined against human cloned carbonic anhydrase I 12747790
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 9 Ki = 79.0 nM 7.1 Inhibition constant determined against catalytic domain of human cloned carbonic... 12747790

Literature References

PubMed DOI Target Context # Activities
14971907 10.1021/jm031057+ Unchecked 2
12747790 10.1021/jm021123s Carbonic anhydrase 1 1
12747790 10.1021/jm021123s Carbonic anhydrase 2 1
12747790 10.1021/jm021123s Carbonic anhydrase 4 1
12747790 10.1021/jm021123s Carbonic anhydrase 9 1
14971907 10.1021/jm031057+ Carbonic anhydrase 1 1
14971907 10.1021/jm031057+ Carbonic anhydrase 2 1
14971907 10.1021/jm031057+ Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine