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Compound Detail

CHEMBL438721

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NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438721
Phase Preclinical
Structure Type MOL
InChI Key BRQIZRLRULPMKZ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.10
ALogP
5
HBA
3
HBD
113.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4O3S
MW 316.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.41

Activity Summary

Ki 8 meas. best 8.19
IC50 5 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.19 7.695 6.5 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.81 7.74 15.5 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.52 7.49 30.1 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.04 6.685 90.2 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.92 6.92 120.0 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 6.5 nM 8.19 Binding affinity to human recombinant CA2 assessed as inhibition constant incuba... 33121862
Carbonic anhydrase 9 Ki = 15.5 nM 7.81 Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by... 31629164
Carbonic anhydrase 9 Ki = 21.4 nM 7.67 Binding affinity to human recombinant CA9 assessed as inhibition constant incuba... 33121862
Carbonic anhydrase 12 Ki = 30.1 nM 7.52 Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins b... 31629164
Carbonic anhydrase 12 Ki = 34.3 nM 7.46 Binding affinity to human recombinant CA12 assessed as inhibition constant incub... 33121862
Carbonic anhydrase 2 Ki = 63.3 nM 7.2 Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by... 31629164
Carbonic anhydrase 1 Ki = 90.2 nM 7.04 Binding affinity to human recombinant CA1 assessed as inhibition constant incuba... 33121862
Cyclin-dependent kinase 2 IC50 = 120.0 nM 6.92 Evaluated for inhibition of human cyclin dependent kinase 2 15115396
Cyclin-dependent kinase 2 IC50 = 120.0 nM 6.92 Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) 11728181
Cyclin-dependent kinase 2 IC50 = 120.0 nM 6.92 Inhibition of CDK2 18271520
Carbonic anhydrase 1 Ki = 467.3 nM 6.33 Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by... 31629164
Cyclin-dependent kinase 1 IC50 = 1300.0 nM 5.89 Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) 11728181
Cyclin-dependent kinase 1 IC50 = 1300.0 nM 5.89 Inhibition of CDK1 18271520

Literature References

PubMed DOI Target Context # Activities
15115396 10.1021/jm0304358 Cyclin-dependent kinase 2 1
11728181 10.1021/jm010117d Cyclin-dependent kinase 1 1
11728181 10.1021/jm010117d Cyclin-dependent kinase 2 1
18271520 10.1021/jm070654j Cyclin-dependent kinase 2 1
18271520 10.1021/jm070654j Cyclin-dependent kinase 1 1
31629164 10.1016/j.ejmech.2019.111768 Carbonic anhydrase 1 1
31629164 10.1016/j.ejmech.2019.111768 Carbonic anhydrase 2 1
31629164 10.1016/j.ejmech.2019.111768 Carbonic anhydrase 9 1
31629164 10.1016/j.ejmech.2019.111768 Carbonic anhydrase 12 1
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 2 1
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 1 1
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 9 1
33121862 10.1016/j.ejmech.2020.112923 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine