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Compound Detail

CHEMBL22540

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CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22540
Phase Preclinical
Structure Type MOL
InChI Key URTDYVBTGQDEKN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.3
MW (Da)
0.71
ALogP
8
HBA
3
HBD
161.2
PSA (Ų)
0.60
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 C10H10BrN5O5S3
MW 456.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.30

Activity Summary

Ki 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.82 8.76 1.5 2
Carbonic anhydrase 4
CHEMBL281
 Ki 8.4 8.37 4.0 2
Unchecked
CHEMBL612545
 Ki 8.4 8.4 4.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.3 8.3 5.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1.5 nM 8.82 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 4 Ki = 4.0 nM 8.4 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Unchecked Ki = 4.0 nM 8.4 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 4 Ki = 4.6 nM 8.34 Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... 12747790
Carbonic anhydrase 1 Ki = 5.0 nM 8.3 Inhibition constant determined against human cloned carbonic anhydrase I 12747790
Carbonic anhydrase 1 Ki = 5.0 nM 8.3 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 9 Ki = 78.0 nM 7.11 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