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Compound Detail

CHEMBL3798473

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CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798473
Phase Preclinical
Structure Type MOL
InChI Key CJDUPRNCZCQKOG-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.98
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 C18H21F3N2O4S2
MW 450.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

Kd 13 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.11 10.11 0.1 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.7 9.07 0.2 3
Carbonic anhydrase 2
CHEMBL205
 Kd 9.23 9.23 0.6 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.08 8.95 0.8 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.49 7.83 3.2 3
Carbonic anhydrase 1
CHEMBL261
 Kd 6.66 6.66 220.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.9 10'7/M/s Homo sapiens
Ka 4.6 10'5/M/s Homo sapiens
Ka 4.5 10'6/M/s Homo sapiens
Ka 3.4 10'6/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.077 nM 10.11 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 9 Kd = 0.2 nM 9.7 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 9 Kd = 0.34 nM 9.47 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 2 Kd = 0.59 nM 9.23 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 13 Kd = 0.83 nM 9.08 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 13 Kd = 1.5 nM 8.82 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 12 Kd = 3.2 nM 8.49 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 9 Kd = 9.2 nM 8.04 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 12 Kd = 17.0 nM 7.77 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 12 Kd = 59.0 nM 7.23 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 1 Kd = 220.0 nM 6.66 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 9 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 2
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 2

Data from ChEMBL 36 via Core Engine