SCHEMBL12981016

SCHEMBL12981016

C[C@@H](N=C=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 3/20 0.35
▸ MAPT P10636 3/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ NPC1 O15118 3/20 0.32
▸ RAB9A P51151 3/20 0.32
▸ GAA P10253 1/20 0.32
▸ NFKB1 P19838 1/20 0.32
▸ NFKB2 Q00653 1/20 0.32
▸ RELA Q04206 1/20 0.32
▸ ADRB2 P07550 1/20 0.32
▸ MET P08581 1/20 0.32
▸ POLB P06746 1/20 0.31
▸ NR3C2 P08235 1/20 0.31
▸ CRHBP P24387 1/20 0.31
▸ CRHR2 Q13324 1/20 0.31
▸ HPD P32754 1/20 0.31

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
SCHEMBL1194496 0.85 HTT (0.34) SMN1; SMN2MAPTMEN1LMNAKMT2A
SCHEMBL12979918 0.84 HPD (0.32) SMN1; SMN2MAPTMEN1LMNAKMT2A
SCHEMBL12979773 0.82 ESR1 (0.32) SMN1; SMN2MAPTLMNAKMT2AADRB2
SCHEMBL1186945 0.80 HTT (0.38) SMN1; SMN2MAPTMEN1LMNAKMT2A
SCHEMBL2582039 0.76 ADRB2 (0.38) SMN1; SMN2MAPTMEN1LMNAKMT2A
SCHEMBL1185442 0.76 ADRB2 (0.38) SMN1; SMN2MAPTMEN1LMNAKMT2A
Cadaverine Tartrate SCHEMBL12980774 0.76 GRM8 (0.37) MAPTMEN1LMNAKMT2AADRB2
Hydrochloric Acid SCHEMBL1185967 0.75 ADRB2 (0.40) SMN1; SMN2MAPTMEN1LMNAKMT2A
SCHEMBL2617463 0.75 ALDH1A1 (0.44) SMN1; SMN2MAPTMEN1KMT2ANPC1
SCHEMBL12980888 0.74 ADRB2 (0.37) ADRB2HPD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2518056-B1 SEVEN-MEMBERED RING COMPOUND AND PHARMACEUTICAL USE THEREFOR DAIICHI SANKYO CO LTD (JP) 2015-07-29 — — EP disclosed
US-8846660-B2 Seven-membered ring compound and pharmaceutical use therefor DAIICHI SANKYO COMPANY, LTD. (JP) 2014-09-30 — — US disclosed
EP-2518056-A1 SEVEN-MEMBERED RING COMPOUND AND PHARMACEUTICAL USE THEREFOR DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-10-31 — — EP disclosed
US-20120259111-A1 SEVEN-MEMBERED RING COMPOUND AND PHARMACEUTICAL USE THEREFOR DAIICHI SANKYO COMPANY LIMITED (JP) 2012-10-11 — — US 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-20120259111-A1 SEVEN-MEMBERED RING COMPOUND AND PHARMACEUTICAL USE THEREFOR CMA1, CPA3, TMPRSS15 SMN1; SMN2 3096/4885MAPT 3457/4885MEN1 477/4885

“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.

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