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Compound Detail

CHEMBL286449

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NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286449
Phase Preclinical
Structure Type MOL
InChI Key RSPXQWLZLVDDAI-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

729.8
MW (Da)
-2.93
ALogP
12
HBA
7
HBD
300.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39N7O12S2
MW 729.79
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness -0.76

Activity Summary

Ki 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.4 8.4 4.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.06 8.06 8.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.72 7.55 19.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 7.43 7.43 37.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.43 7.43 37.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.42 6.36 380.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.0 nM 8.4 Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 9 Ki = 8.7 nM 8.06 Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 19.0 nM 7.72 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 19.0 nM 7.72 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 4 Ki = 37.0 nM 7.43 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 4 Ki = 37.0 nM 7.43 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 2 Ki = 62.0 nM 7.21 Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 1 Ki = 380.0 nM 6.42 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 380.0 nM 6.42 Inhibitory activity against Human carbonic anhydrase I 11906288
Carbonic anhydrase 1 Ki = 575.0 nM 6.24 Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay 18042384

Literature References

PubMed DOI Target Context # Activities
18042384 10.1016/j.bmcl.2007.11.025 Unchecked 4
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