Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL287145

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287145
Phase Preclinical
Structure Type MOL
InChI Key WUXVVCVUHCWYDL-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 -0.94

Activity Summary

Ki 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.17 8.17 6.8 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.02 8.02 9.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.16 6.9267 69.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 6.37 6.37 425.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.37 6.37 425.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.24 5.54 578.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 6.8 nM 8.17 Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 9 Ki = 9.6 nM 8.02 Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 69.0 nM 7.16 Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 2 Ki = 155.0 nM 6.81 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 155.0 nM 6.81 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 4 Ki = 425.0 nM 6.37 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 4 Ki = 425.0 nM 6.37 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 1 Ki = 578.0 nM 6.24 Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 1 Ki = 6400.0 nM 5.19 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 6400.0 nM 5.19 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