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Compound Detail

CHEMBL2440435

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O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440435
Phase Preclinical
Structure Type MOL
InChI Key SENUMOHBDKDZCG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

335.1
MW (Da)
1.76
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.53
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 C8H10F3NO6P2
MW 335.11
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 IC50 7.04 7.04 92.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 5.23 5.23 5830.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.68 4.68 20800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 IC50 = 92.0 nM 7.04 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 24650641
Carbonic anhydrase 1 IC50 = 5830.0 nM 5.23 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 24650641
72 kDa type IV collagenase IC50 = 20800.0 nM 4.68 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