SCHEMBL2396258

SCHEMBL2396258

COC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.54
CA1 P00915 6/20 0.54
CA2 P00918 6/20 0.54
CA9 Q16790 6/20 0.54
CA14 Q9ULX7 5/20 0.54
ABL1 P00519 1/20 0.52
RIN1 Q13671 1/20 0.52
EGFR P00533 1/20 0.49
PTPN1 P18031 1/20 0.47
TSHR P16473 1/20 0.46
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
F10 P00742 1/20 0.44
PRSS1 P07477 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
CA7 P43166 1/20 0.44
SETD7 Q8WTS6 1/20 0.44
FBP1 P09467 1/20 0.44
PLAU P00749 1/20 0.44
PTGS2 P35354 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
SCHEMBL743734 0.82 CA1 (0.57) CA12CA1CA2CA9CA14
SCHEMBL2818943 0.82 ABL1 (0.67) CA12CA1CA2CA9CA14
SCHEMBL4941477 0.80 MEN1 (0.65) CA12CA1CA2CA9CA14
SCHEMBL27589486 0.79 TSHR (0.64) CA12CA1CA2CA9CA14
SCHEMBL1105491 0.77 TSHR (0.75) CA12CA1CA2CA9CA14
Biphenyl Dimethyl Dicarboxylate SCHEMBL68521 0.77 CA1 (0.70) CA12CA1CA2CA9CA14
SCHEMBL19387238 0.77 CA1 (0.70) CA12CA1CA2CA9CA14
SCHEMBL3516000 0.76 NR4A2 (0.45) CA12CA1CA2CA9ABL1
Phosphine SCHEMBL28496548 0.76 TSHR (0.72) CA12CA1CA2CA9CA14
Phosphine SCHEMBL28493400 0.76 TSHR (0.72) CA12CA1CA2CA9CA14

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8022208-B2 Benzene derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2011-09-20 US disclosed
US-8022208-B2 Benzene derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2011-09-20 US disclosed
US-20090054352-A1 BENZENE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2009-02-26 US disclosed
US-20090054352-A1 BENZENE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2009-02-26 US disclosed
CN-101304969-A Benzene derivative or salt thereof ASTELLAS PHARMA INC (JP) 2008-11-12 CN disclosed
EP-1947086-A1 BENZENE DERIVATIVE OR SALT THEREOF Astellas Pharma Inc. (JP) 2008-07-23 EP disclosed
EP-1947086-A1 BENZENE DERIVATIVE OR SALT THEREOF Astellas Pharma Inc. (JP) 2008-07-23 EP disclosed
EP-1222182-B1 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL) DIHYDROBENZOFURANS AND BENOZOPYRANS AVENTIS PHARMA INC (US) 2005-11-16 EP disclosed
US-6599918-B2 Inhibit Factor Xa Factor IIa (thrombin) AVENTIS PHARMACEUTICALS INC. 2003-07-29 US disclosed
US-20020193410-A1 Substituted (aminoiminomethyl or aminomethyl) dihydrobenzofurans and benzopyrans AVENTIS PHARMACEUTICALS INC. 2002-12-19 US disclosed
EP-1222182-A2 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL) DIHYDROBENZOFURANS AND BENOZOPYRANS Aventis Pharmaceuticals Inc. (US) 2002-07-17 EP disclosed
WO-2001014358-A2 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL) DIHYDROBENZOFURANS AND BENOZOPYRANS AVENTIS PHARMACEUTICALS INC. (DE) 2001-03-01 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 (2 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-20090054352-A1 BENZENE DERIVATIVE OR SALT THEREOF F12, F2, SERPINC1 CA12 2068/4885CA1 1110/4885CA2 848/4885
US-20020193410-A1 Substituted (aminoiminomethyl or aminomethyl) dihydrobenzofurans and benzopyrans F2, TFPI, F3 CA12 2161/4885CA1 2234/4885CA2 1428/4885

“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.