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Compound Detail

CHEMBL2440431

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O=P(O)(O)C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440431
Phase Preclinical
Structure Type MOL
InChI Key VRCNSKZUURJQAN-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

393.7
MW (Da)
3.18
ALogP
4
HBA
5
HBD
136.3
PSA (Ų)
0.47
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 C13H14ClNO7P2
MW 393.66
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.57

Activity Summary

IC50 7 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.68 5.68 2100.0 1
Carbonic anhydrase 14
CHEMBL3510
 IC50 5.35 5.35 4422.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 5.08 5.08 8232.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.03 5.03 9371.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.4 4.4 39900.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.26 4.26 55000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 2100.0 nM 5.68 Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... 24071448
Carbonic anhydrase 14 IC50 = 4422.0 nM 5.35 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 24650641
Carbonic anhydrase 9 IC50 = 8232.0 nM 5.08 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 24650641
Carbonic anhydrase 2 IC50 = 9371.0 nM 5.03 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24650641
Neutrophil collagenase IC50 = 39900.0 nM 4.4 Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... 24071448
Matrix metalloproteinase-9 IC50 = 55000.0 nM 4.26 Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... 24071448
Matrix metalloproteinase-14 IC50 = 76000.0 nM 4.12 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