SCHEMBL12980201

SCHEMBL12980201

CC(C)(C)OC(=O)c1ccc(C[N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.38
CYP1A2 P05177 2/20 0.38
CYP3A4 P08684 2/20 0.38
CYP2C19 P33261 2/20 0.38
RXRA P19793 1/20 0.37
ALDH1A1 P00352 3/20 0.36
HTT P42858 2/20 0.36
LMNA P02545 2/20 0.36
GAA P10253 1/20 0.36
CES2 O00748 1/20 0.35
MET P08581 1/20 0.35
PPARG P37231 1/20 0.34
PPARA Q07869 1/20 0.34
VCAM1 P19320 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL28014227 0.87 ALDH1A1 (0.37) HPGDCYP1A2CYP3A4CYP2C19RXRA
SCHEMBL592368 0.79 ATM (0.44) ALDH1A1HTT
SCHEMBL1316259 0.79 LMNA (0.51) HPGDCYP1A2CYP3A4CYP2C19LMNA
SCHEMBL1317836 0.79 ABCB1 (0.39) ALDH1A1GAAMETVCAM1SMN1; SMN2
SCHEMBL12980667 0.78 MAPT (0.46) HPGDALDH1A1HTTLMNAVCAM1
SCHEMBL3512823 0.78 CASP6 (0.55) HPGDLMNAGAA
SCHEMBL1186377 0.77 ALDH1A1 (0.45) HPGDALDH1A1HTTLMNAVCAM1
SCHEMBL1374342 0.77 MAPT (0.50) LMNASMN1; SMN2
SCHEMBL2721807 0.77 VCAM1 (0.59) HPGDALDH1A1LMNAGAAVCAM1
SCHEMBL3654154 0.76 KMT2A (0.45) HPGDCYP1A2CYP3A4CYP2C19ALDH1A1

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 HPGD 296/4885CYP1A2 1377/4885CYP3A4 1013/4885

“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.