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Compound Detail

CHEMBL186716

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

Basic Information

ChEMBL ID CHEMBL186716
Phase Preclinical
Structure Type MOL
InChI Key MMNZRPLKXCXVSZ-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
0.35
ALogP
8
HBA
4
HBD
134.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N7O2S
MW 309.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.36

Activity Summary

Ki 13 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.64 7.64 23.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.64 7.64 22.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.35 7.35 45.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.08 7.08 83.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.83 6.83 147.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.82 6.82 153.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.15 6.15 704.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.07 6.07 855.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.04 6.04 921.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.47 5.47 3407.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 23.0 nM 7.64 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454239
Carbonic anhydrase 12 Ki = 22.7 nM 7.64 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 2 Ki = 23.0 nM 7.64 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 45.0 nM 7.35 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 1 Ki = 83.0 nM 7.08 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454239
Carbonic anhydrase 1 Ki = 83.0 nM 7.08 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 6 Ki = 147.0 nM 6.83 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 9 Ki = 153.0 nM 6.82 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 153.0 nM 6.82 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 4 Ki = 704.0 nM 6.15 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 5A, mitochondrial Ki = 855.0 nM 6.07 Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expre... 24103430
Carbonic anhydrase 13 Ki = 921.0 nM 6.04 Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed... 24103430
Carbonic anhydrase 14 Ki = 3407.0 nM 5.47 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430

Literature References

PubMed DOI Target Context # Activities
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 1 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 2 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 9 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrases; II & IX 1
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