SCHEMBL12979773

SCHEMBL12979773

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

nearest known ligand 0.32

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 1/20 0.32
▸ MAPK1 P28482 3/20 0.32
▸ ALDH1A1 P00352 3/20 0.32
▸ TSHR P16473 1/20 0.32
▸ HPD P32754 1/20 0.31
▸ MAPT P10636 3/20 0.31
▸ LMNA P02545 2/20 0.31
▸ KMT2A Q03164 2/20 0.31
▸ TDP1 Q9NUW8 2/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31
▸ POLB P06746 1/20 0.31
▸ ADRB2 P07550 1/20 0.31
▸ CTSK P43235 2/20 0.31
▸ PTGS2 P35354 1/20 0.30
▸ RXFP1 Q9HBX9 1/20 0.30
▸ AKR1C3 P42330 1/20 0.30
▸ AKR1C2 P52895 1/20 0.30
▸ AKR1C1 Q04828 1/20 0.30
▸ CA2 P00918 1/20 0.30

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
SCHEMBL12979918 0.94 HPD (0.32) MAPK1HPDMAPTLMNAKMT2A
SCHEMBL1194496 0.90 HTT (0.34) MAPK1ALDH1A1HPDMAPTLMNA
SCHEMBL12981016 0.82 SMN1; SMN2 (0.35) HPDMAPTLMNAKMT2ASMN1; SMN2
SCHEMBL12980502 0.78 ALDH1A1 (0.38) ESR1MAPK1ALDH1A1TSHRLMNA
SCHEMBL12980888 0.78 ADRB2 (0.37) HPDADRB2
Cadaverine Tartrate SCHEMBL12980244 0.77 GRM8 (0.38) —
SCHEMBL1186945 0.76 HTT (0.38) MAPK1ALDH1A1HPDMAPTLMNA
SCHEMBL1185442 0.75 ADRB2 (0.38) MAPK1ALDH1A1HPDMAPTLMNA
SCHEMBL2582039 0.75 ADRB2 (0.38) MAPK1ALDH1A1HPDMAPTLMNA
Hydrochloric Acid SCHEMBL1185967 0.74 ADRB2 (0.40) MAPK1ALDH1A1HPDMAPTLMNA

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 ESR1 3725/4885MAPK1 3590/4885ALDH1A1 2094/4885

“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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