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Compound Detail

CHEMBL3798303

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CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798303
Phase Preclinical
Structure Type MOL
InChI Key ZJGOYWHNZTVYMI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.46
ALogP
5
HBA
2
HBD
106.3
PSA (Ų)
0.66
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 C17H25F3N2O4S2
MW 442.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

Kd 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.96 8.96 1.1 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.66 8.24 2.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.49 7.945 3.2 2
Carbonic anhydrase 2
CHEMBL205
 Kd 7.7 7.35 20.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Kd = 1.1 nM 8.96 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 13 Kd = 2.2 nM 8.66 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 7 Kd = 3.2 nM 8.49 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 13 Kd = 15.0 nM 7.82 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 2 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 40.0 nM 7.4 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 2 Kd = 100.0 nM 7.0 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 1 Kd = 330.0 nM 6.48 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 9 2
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 2

Data from ChEMBL 36 via Core Engine