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Compound Detail

CHEMBL284694

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NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284694
Phase Preclinical
Structure Type MOL
InChI Key KPZSOSRRNOIKIF-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

701.7
MW (Da)
-2.28
ALogP
12
HBA
7
HBD
300.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N7O12S2
MW 701.74
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.83

Activity Summary

Ki 10 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.36 8.36 4.4 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.08 8.08 8.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.34 7.24 46.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 6.81 6.81 156.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.81 6.81 156.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.41 5.7567 386.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.4 nM 8.36 Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 9 Ki = 8.4 nM 8.08 Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 64.0 nM 7.19 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 64.0 nM 7.19 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 4 Ki = 156.0 nM 6.81 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 4 Ki = 156.0 nM 6.81 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 1 Ki = 386.0 nM 6.41 Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 1 Ki = 3750.0 nM 5.43 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 3750.0 nM 5.43 Inhibitory activity against Human carbonic anhydrase I 11906288

Literature References

PubMed DOI Target Context # Activities
11229775 10.1016/s0960-894x(00)00722-8 Oryctolagus cuniculus 6
18042384 10.1016/j.bmcl.2007.11.025 Unchecked 4
11906288 10.1021/jm0108202 NON-PROTEIN TARGET 4
11906288 10.1021/jm0108202 Oryctolagus cuniculus 4
11906288 10.1021/jm0108202 No relevant target 2
11906288 10.1021/jm0108202 ADMET 2
11229775 10.1016/s0960-894x(00)00722-8 ADMET 2
11906288 10.1021/jm0108202 Carbonic anhydrase 1 1
11906288 10.1021/jm0108202 Carbonic anhydrase 2 1
11906288 10.1021/jm0108202 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 No relevant target 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1
18042384 10.1016/j.bmcl.2007.11.025 Carbonic anhydrase 1 1
18042384 10.1016/j.bmcl.2007.11.025 Carbonic anhydrase 2 1
18042384 10.1016/j.bmcl.2007.11.025 Carbonic anhydrase 9 1
18042384 10.1016/j.bmcl.2007.11.025 Carbonic anhydrase 12 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine