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Compound Detail

CHEMBL1643299

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CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643299
Phase Preclinical
Structure Type MOL
InChI Key NOPWNPLEMMFOAT-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
4.88
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O3S
MW 403.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

Ki 8 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.34 7.34 45.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.33 7.33 47.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.28 7.28 52.8 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.09 7.09 81.2 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.27 6.27 536.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.19 5.19 6500.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.02 5.02 9600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 45.9 nM 7.34 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Carbonic anhydrase 9 Ki = 47.1 nM 7.33 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
Carbonic anhydrase 12 Ki = 52.8 nM 7.28 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 81.2 nM 7.09 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236
Carbonic anhydrase 1 Ki = 536.0 nM 6.27 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
Beta-carbonic anhydrase 1 Ki = 6500.0 nM 5.19 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Carbonic anhydrase 2 Ki = 9600.0 nM 5.02 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 9600.0 nM 5.02 Inhibition of human cytosolic carbonic anhydrase 2 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