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Compound Detail

CHEMBL2443318

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NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443318
Phase Preclinical
Structure Type MOL
InChI Key AMBHDDNANBNWFM-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
-0.19
ALogP
8
HBA
4
HBD
160.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15FN6O4S
MW 370.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.10

Activity Summary

Ki 10 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.35 8.35 4.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.3 8.3 5.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.08 8.08 8.3 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.9 6.9 126.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.83 6.83 148.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.67 6.67 214.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.6 6.6 250.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.04 6.04 915.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.44 5.44 3660.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.04 5.04 9015.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.5 nM 8.35 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 8.3 nM 8.08 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 14 Ki = 126.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430
Carbonic anhydrase 6 Ki = 148.0 nM 6.83 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 9 Ki = 214.0 nM 6.67 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 1 Ki = 250.0 nM 6.6 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 5A, mitochondrial Ki = 915.0 nM 6.04 Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expre... 24103430
Carbonic anhydrase 4 Ki = 3660.0 nM 5.44 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 3 Ki = 9015.0 nM 5.04 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