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Compound Detail

CHEMBL286862

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NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286862
Phase Preclinical
Structure Type MOL
InChI Key GTBRQIOYGMBQQS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

757.8
MW (Da)
-2.84
ALogP
12
HBA
7
HBD
300.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43N7O12S2
MW 757.84
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness -0.66

Activity Summary

Ki 10 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.41 8.41 3.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.12 8.12 7.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.1 8.0467 8.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 8.02 7.1867 9.5 3
Carbonic anhydrase 4
CHEMBL281
 Ki 7.6 7.6 25.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.9 nM 8.41 Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 9 Ki = 7.5 nM 8.12 Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 1 Ki = 9.5 nM 8.02 Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 11.4 nM 7.94 Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 4 Ki = 25.0 nM 7.6 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 4 Ki = 25.0 nM 7.6 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 1 Ki = 170.0 nM 6.77 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 170.0 nM 6.77 Inhibitory activity against Human carbonic anhydrase I 11906288

Literature References

PubMed DOI Target Context # Activities
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 2 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1
11906288 10.1021/jm0108202 Carbonic anhydrase 1 1
11906288 10.1021/jm0108202 Carbonic anhydrase 2 1
11906288 10.1021/jm0108202 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

Data from ChEMBL 36 via Core Engine