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Compound Detail

CHEMBL3797835

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CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797835
Phase Preclinical
Structure Type MOL
InChI Key KXHWJJLARFHTQI-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.78
ALogP
4
HBA
2
HBD
72.2
PSA (Ų)
0.52
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 C17H25F3N2O2S2
MW 410.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

Kd 16 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.77 7.85 0.2 5
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.48 7.48 33.0 1
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.13 6.71 74.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.0 6.294 100.0 5
Carbonic anhydrase 2
CHEMBL205
 Kd 6.35 6.35 450.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.17 nM 9.77 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 9 Kd = 19.0 nM 7.72 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 9 Kd = 27.0 nM 7.57 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 13 Kd = 33.0 nM 7.48 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 9 Kd = 46.0 nM 7.34 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 7 Kd = 74.0 nM 7.13 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 12 Kd = 100.0 nM 7.0 Binding affinity to human recombinant CA12 catalytic domain by fluorescence-base... 26805033
Carbonic anhydrase 9 Kd = 140.0 nM 6.85 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 12 Kd = 390.0 nM 6.41 Binding affinity to human recombinant CA12 catalytic domain assessed as dissocia... 26805033
Carbonic anhydrase 12 Kd = 400.0 nM 6.4 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 2 Kd = 450.0 nM 6.35 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 510.0 nM 6.29 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 12 Kd = 840.0 nM 6.08 Binding affinity to human recombinant CA12 catalytic domain assessed as dissocia... 26805033
Carbonic anhydrase 12 Kd = 2600.0 nM 5.58 Binding affinity to human recombinant CA12 catalytic domain assessed as dissocia... 26805033
Carbonic anhydrase 1 Kd = 9100.0 nM 5.04 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 9 16
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 16
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 2

Data from ChEMBL 36 via Core Engine