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Compound Detail

CHEMBL4159776

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O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159776
Phase Preclinical
Structure Type MOL
InChI Key YXDUCEZSXPKKPH-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

329.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12BN3O4S
MW 329.15

Activity Summary

Ki 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL1697676
 Ki 7.1 7.1 79.0 1
Unchecked
CHEMBL612545
 Ki 7.1 6.41 80.0 6
Carbonic anhydrase
CHEMBL6185
 Ki 7.02 7.02 96.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.42 5.81 385.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.3 6.3 504.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 79.0 nM 7.1 Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testin... 29152053
Unchecked Ki = 80.0 nM 7.1 Inhibition of Vibrio cholerae alpha carbonic anhydrase incubated for 30 mins pri... 33214840
Unchecked Ki = 88.0 nM 7.06 Binding affinity to Cryptococcus neoformans beta-carbonic anhydrase assessed as ... 35453036
Unchecked Ki = 89.0 nM 7.05 Binding affinity to Candida glabrata beta-carbonic anhydrase assessed as inhibit... 35453036
Carbonic anhydrase Ki = 96.0 nM 7.02 Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by ... 29152053
Carbonic anhydrase 1 Ki = 385.0 nM 6.42 Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing ... 29152053
Carbonic anhydrase 2 Ki = 504.0 nM 6.3 Binding affinity to human CA-II assessed as inhibition constant preincubated for... 35453036
Unchecked Ki = 687.0 nM 6.16 Inhibition of Vibrio cholerae gamma carbonic anhydrase incubated for 30 mins pri... 33214840
Unchecked Ki = 933.0 nM 6.03 Inhibition of Vibrio cholerae beta carbonic anhydrase incubated for 30 mins prio... 33214840
Carbonic anhydrase 1 Ki = 6352.0 nM 5.2 Binding affinity to human CA-I assessed as inhibition constant preincubated for ... 35453036
Unchecked Ki = 8675.0 nM 5.06 Inhibition of Malassezia globosa beta-carbonic anhydrase incubated for 15 mins p... 29152053

Literature References

PubMed DOI Target Context # Activities
33214840 10.1021/acsmedchemlett.0c00403 Unchecked 6
29152053 10.1021/acsmedchemlett.7b00369 Carbonic anhydrase 2 2
35453036 10.1016/j.bmc.2022.116748 Unchecked 2
29152053 10.1021/acsmedchemlett.7b00369 Unchecked 1
29152053 10.1021/acsmedchemlett.7b00369 Carbonic anhydrase 1
29152053 10.1021/acsmedchemlett.7b00369 Carbonic anhydrase 1 1
33214840 10.1021/acsmedchemlett.0c00403 Carbonic anhydrase 2 1
35453036 10.1016/j.bmc.2022.116748 Carbonic anhydrase 2 1
35453036 10.1016/j.bmc.2022.116748 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine