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Compound Detail

CHEMBL2440429

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O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440429
Phase Preclinical
Structure Type MOL
InChI Key MDQNHUVXMAEAFD-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
1.89
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13NO6P2
MW 317.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.33

Activity Summary

IC50 7 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 IC50 6.5 6.5 319.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.22 5.22 6000.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.19 5.19 6400.0 1
Carbonic anhydrase 12
CHEMBL3242
 IC50 5.16 5.16 6917.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.04 5.04 9091.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.21 4.21 61000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 IC50 = 319.0 nM 6.5 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 24650641
Matrix metalloproteinase-9 IC50 = 6000.0 nM 5.22 Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... 24071448
72 kDa type IV collagenase IC50 = 6400.0 nM 5.19 Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... 24071448
Carbonic anhydrase 12 IC50 = 6917.0 nM 5.16 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 24650641
Carbonic anhydrase 2 IC50 = 9091.0 nM 5.04 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24650641
Neutrophil collagenase IC50 = 61000.0 nM 4.21 Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... 24071448
Matrix metalloproteinase-14 IC50 = 69000.0 nM 4.16 Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-... 24071448

Literature References

PubMed DOI Target Context # Activities
24071448 10.1016/j.bmc.2013.08.054 HepG2 1
24071448 10.1016/j.bmc.2013.08.054 NON-PROTEIN TARGET 1
24071448 10.1016/j.bmc.2013.08.054 Hydroxyapatite 1
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-14 1
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-9 1
24071448 10.1016/j.bmc.2013.08.054 Neutrophil collagenase 1
24071448 10.1016/j.bmc.2013.08.054 72 kDa type IV collagenase 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 1 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 2 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 9 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 12 1
24650641 10.1016/j.bmcl.2014.03.001 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine