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Compound Detail

CHEMBL1643298

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CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643298
Phase Preclinical
Structure Type MOL
InChI Key BTFPBKCBDXRECY-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.16
ALogP
4
HBA
3
HBD
110.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O4S
MW 363.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

Ki 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 9.1 9.1 0.8 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.68 8.68 2.1 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.6 8.6 2.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.95 7.95 11.3 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 7.45 7.45 35.2 1
Unchecked
CHEMBL612545
 Ki 7.3 7.3 50.6 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 0.8 nM 9.1 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 2 Ki = 2.1 nM 8.68 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 2.1 nM 8.68 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 12 Ki = 2.5 nM 8.6 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Carbonic anhydrase 1 Ki = 11.3 nM 7.95 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
Beta-carbonic anhydrase 1 Ki = 35.2 nM 7.45 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Unchecked Ki = 50.6 nM 7.3 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 63.0 nM 7.2 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236

Literature References

PubMed DOI Target Context # Activities
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 1
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 1
21145236 10.1016/j.bmcl.2010.11.064 Beta-carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21361354 10.1021/jm101541x Carbonic anhydrase 1 1
21361354 10.1021/jm101541x Carbonic anhydrase 2 1
21361354 10.1021/jm101541x Carbonic anhydrase 9 1
21361354 10.1021/jm101541x Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine