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Compound Detail

CHEMBL282021

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CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282021
Phase Preclinical
Structure Type MOL
InChI Key NQSAAPCTPUNSPD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
-0.06
ALogP
8
HBA
3
HBD
161.2
PSA (Ų)
0.66
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 C10H11N5O5S3
MW 377.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.16

Activity Summary

Ki 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.52 8.515 3.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 8.1 8.095 8.0 2
Unchecked
CHEMBL612545
 Ki 8.05 8.05 9.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.0 7.995 10.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 3.1 nM 8.51 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 4 Ki = 8.0 nM 8.1 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 4 Ki = 8.2 nM 8.09 Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... 12747790
Unchecked Ki = 9.0 nM 8.05 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 1 Ki = 10.0 nM 8.0 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 1 Ki = 10.2 nM 7.99 Inhibition constant determined against human cloned carbonic anhydrase I 12747790
Carbonic anhydrase 9 Ki = 75.0 nM 7.12 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
21353784 10.1016/j.bmc.2011.01.049 RAC-alpha serine/threonine-protein kinase 1
21353784 10.1016/j.bmc.2011.01.049 BXPC-3 1

Data from ChEMBL 36 via Core Engine