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Compound Detail

CHEMBL1643297

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CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643297
Phase Preclinical
Structure Type MOL
InChI Key KCFQSKKKOAPUSR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.32
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3S
MW 347.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.22

Activity Summary

Ki 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.54 7.54 28.5 1
Unchecked
CHEMBL612545
 Ki 7.3 7.3 49.9 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.2 7.2 63.7 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.42 6.42 376.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.61 5.61 2485.0 2
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.32 5.32 4760.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 28.5 nM 7.54 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Unchecked Ki = 49.9 nM 7.3 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 63.7 nM 7.2 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236
Carbonic anhydrase 9 Ki = 376.0 nM 6.42 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 2 Ki = 2485.0 nM 5.61 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 2485.0 nM 5.61 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354
Beta-carbonic anhydrase 1 Ki = 4760.0 nM 5.32 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Carbonic anhydrase 1 Ki = 5530.0 nM 5.26 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354

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