SCHEMBL4650993

SCHEMBL4650993

[O]c1cc(C(F)(F)F)nn1-c1ccccc1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 4/20 0.63
PTGS2 P35354 5/20 0.50
PDPK1 O15530 2/20 0.48
KCNJ6 P48051 1/20 0.47
KCNJ5 P48544 1/20 0.47
KCNJ3 P48549 1/20 0.47
KDM4E B2RXH2 1/20 0.46
ALDH1A1 P00352 1/20 0.46
NR3C2 P08235 1/20 0.45
KLKB1 P03952 2/20 0.45
CYP1A2 P05177 1/20 0.44
MAPT P10636 1/20 0.44
GRN P28799 1/20 0.44
SORT1 Q99523 1/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7570850 0.80 PTGS1 (0.65) PTGS1PTGS2PDPK1KDM4EALDH1A1
SCHEMBL537395 0.80 PTGS1 (0.65) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL28197895 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL15478687 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL28157524 0.79 PTGS1 (0.68) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL4666357 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL1012734 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KDM4EALDH1A1
SCHEMBL4978131 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL7330567 0.79 PTGS1 (0.63) PTGS1PTGS2PDPK1KCNJ6KCNJ5
SCHEMBL950904 0.78 GRN (0.72) PTGS1PTGS2KCNJ6KCNJ5KCNJ3

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1212295-B1 SUBSTITUTED ALPHA-HYDROXY ACID CASPASE INHIBITORS AND THE USE THEREOF CYTOVIA INC (US) 2008-10-01 EP disclosed
US-20050171023-A1 Caspase inhibitors for the treatment of diseases and conditions caused by exposure to radionuclides, biological agents, or chemical agents CAI SUI X (US) 2005-08-04 US disclosed
EP-1494700-A2 CASPASE INHIBITORS FOR THE TREATMENT OF DISEASES AND CONDITIONS CAUSED BY EXPOSURE TO RADIONUCLIDES, BIOLOGICAL AGENTS, OR CHEMICAL AGENTS Cytovia, Inc. (US) 2005-01-12 EP disclosed
WO-2004002401-A2 CASPASE INHIBITORS FOR THE TREATMENT OF DISEASES AND CONDITIONS CAUSED BY EXPOSURE TO RADIONUCLIDES, BIOLOGICAL AGENTS, OR CHEMICAL AGENTS CYTOVIA, INC. (US) 2004-01-08 WO disclosed
US-6495522-B1 PREVENTING APOPTOTIC CELL DEATH IN WHICH THE LOSS OF CELLS, TISSUES OR ENTIRE ORGANS OCCURS CYTOVIA, INC. 2002-12-17 US disclosed
EP-1212295-A1 SUBSTITUTED $g(a)-HYDROXY ACID CASPASE INHIBITORS AND THE USE THEREOF Cytovia, Inc. (US) 2002-06-12 EP disclosed
WO-2001016093-A1 SUBSTITUTED α-HYDROXY ACID CASPASE INHIBITORS AND THE USE THEREOF CYTOVIA, INC. (US) 2001-03-08 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050171023-A1 Caspase inhibitors for the treatment of diseases and conditions caused by exposure to radionuclides, biological agents, or chemical agents CASP1, CASP3, CASP5 PTGS1 1263/4885PTGS2 1943/4885PDPK1 1139/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.