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Compound Detail

CHEMBL2440581

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O=P(O)(O)C(Nc1ccc(F)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440581
Phase Preclinical
Structure Type MOL
InChI Key CXOBNZQSLVRTMZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

285.1
MW (Da)
0.88
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.52
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 C7H10FNO6P2
MW 285.10
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 IC50 6.57 6.57 269.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.55 4.55 28200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 IC50 = 269.0 nM 6.57 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 24650641
72 kDa type IV collagenase IC50 = 28200.0 nM 4.55 Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... 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