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Compound Detail

CHEMBL2443316

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CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443316
Phase Preclinical
Structure Type MOL
InChI Key DYWRDVPIFZTPHB-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
0.44
ALogP
7
HBA
3
HBD
122.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11FN6O2S
MW 298.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.57

Activity Summary

Ki 11 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.27 8.27 5.4 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.17 8.17 6.7 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.81 7.81 15.4 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.05 7.05 90.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.64 6.64 228.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.56 6.56 274.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.22 6.22 603.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.13 6.13 735.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.09 6.09 815.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.48 5.48 3290.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.1 5.1 7920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 5.4 nM 8.27 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 6.7 nM 8.17 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 12 Ki = 15.4 nM 7.81 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 1 Ki = 90.0 nM 7.05 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 9 Ki = 228.0 nM 6.64 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 6 Ki = 274.0 nM 6.56 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 4 Ki = 603.0 nM 6.22 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 13 Ki = 735.0 nM 6.13 Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed... 24103430
Carbonic anhydrase 5A, mitochondrial Ki = 815.0 nM 6.09 Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expre... 24103430
Carbonic anhydrase 14 Ki = 3290.0 nM 5.48 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430
Carbonic anhydrase 3 Ki = 7920.0 nM 5.1 Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed ... 24103430

Literature References

PubMed DOI Target Context # Activities
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 14 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 13 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 12 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 9 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 7 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 6 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 5A, mitochondrial 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 4 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 3 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 2 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine