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Compound Detail

CHEMBL3291011

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O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291011
Phase Preclinical
Structure Type MOL
InChI Key GGXPSOYEDIWMFG-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

441.7
MW (Da)
1.92
ALogP
4
HBA
5
HBD
161.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClNO8P2S
MW 441.72
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.43 7.43 37.0 2
Neutrophil collagenase
CHEMBL4588
 IC50 6.5 6.5 320.0 1
Carbonic anhydrase 12
CHEMBL3242
 IC50 6.32 6.32 476.0 1
J774
CHEMBL614123
 IC50 5.77 5.77 1700.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 5.76 5.76 1750.0 1
Carbonic anhydrase 14
CHEMBL3510
 IC50 5.61 5.61 2440.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.58 5.58 2660.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 5.21 5.21 6131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 37.0 nM 7.43 Inhibition of human recombinant MMP-2 pretreated for 30 mins measured 2 to 4 hrs... 24813742
72 kDa type IV collagenase IC50 = 37.0 nM 7.43 Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 a... 35969157
Neutrophil collagenase IC50 = 320.0 nM 6.5 Inhibition of MMP-8 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 a... 35969157
Carbonic anhydrase 12 IC50 = 476.0 nM 6.32 Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by ... 24813742
J774 IC50 = 1700.0 nM 5.77 Cytotoxicity against mouse J774 cells assessed as reduction in cell viability 24813742
Carbonic anhydrase 1 IC50 = 1750.0 nM 5.76 Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by s... 24813742
Carbonic anhydrase 14 IC50 = 2440.0 nM 5.61 Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by ... 24813742
Carbonic anhydrase 2 IC50 = 2660.0 nM 5.58 Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by s... 24813742
Carbonic anhydrase 9 IC50 = 6131.0 nM 5.21 Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by s... 24813742

Literature References

PubMed DOI Target Context # Activities
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 1 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 2 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 9 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 12 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 14 1
24813742 10.1016/j.bmcl.2014.04.077 72 kDa type IV collagenase 1
24813742 10.1016/j.bmcl.2014.04.077 J774 1
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Neutrophil collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine