Sugi Predict

Sugi Predict / Compounds / SCHEMBL4872775

SCHEMBL4872775

SCHEMBL4872775

O=Cc1cccc2cc([N+](=O)[O-])ccc12

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ERN1 O75460 2/20 0.51
▸ TSHR P16473 3/20 0.47
▸ TDP1 Q9NUW8 3/20 0.47
▸ LMNA P02545 3/20 0.47
▸ ALDH1A1 P00352 6/20 0.47
▸ MAPT P10636 3/20 0.47
▸ MEN1 O00255 3/20 0.47
▸ KMT2A Q03164 3/20 0.47
▸ SMN1; SMN2 Q16637 2/20 0.47
▸ KDM4E B2RXH2 1/20 0.47
▸ HTT P42858 1/20 0.47
▸ PTPN1 P18031 1/20 0.46
▸ CYP1A2 P05177 1/20 0.43
▸ RXRA P19793 1/20 0.42
▸ CYP19A1 P11511 1/20 0.42
▸ TNNI3 P19429 1/20 0.41
▸ TNNT2 P45379 1/20 0.41
▸ TNNC1 P63316 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ ACHE P22303 1/20 0.41

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
SCHEMBL11287217 0.88 ERN1 (0.46) ERN1TSHRTDP1LMNAALDH1A1
SCHEMBL17553047 0.87 ERN1 (0.51) ERN1TSHRTDP1LMNAALDH1A1
Dinitrophenylene SCHEMBL27328531 0.85 ALDH1A1 (0.59) ERN1TSHRTDP1LMNAALDH1A1
SCHEMBL9669264 0.81 TDP1 (0.62) ERN1TSHRTDP1LMNAALDH1A1
SCHEMBL7549074 0.80 RXRA (0.50) TDP1LMNAALDH1A1MAPTMEN1
SCHEMBL28257786 0.79 TSHR (0.54) TSHRTDP1LMNAALDH1A1MAPT
SCHEMBL8668528 0.77 TSHR (0.66) TSHRTDP1LMNAALDH1A1MAPT
SCHEMBL11284187 0.77 ERN1 (0.56) ERN1TSHRTDP1ALDH1A1MAPT
SCHEMBL14375281 0.76 HSD17B10 (0.53) TSHRTDP1LMNAALDH1A1MAPT
SCHEMBL774702 0.76 TSHR (0.52) ERN1TSHRTDP1LMNAALDH1A1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5965591-A MONOAMINE OXIDASE INHIBITOR; FOR PROPHYLAXIS AND TREATING PARKINSON'S DISEASE, DEPRESSION AND ALZHEIMER'S DISEASE SANKYO COMPANY, LIMITED (JP) 1999-10-12 — — US claimed
US-7396930-B2 making spiro(benzo(c)thiophene-1 (3H),4'-piperidine) derivatives; involves reacting a mercapto compound with a 2-halophenylalkyl halide, reacting with an alkyllithium, then N-ethoxycarbonyl-4-piperidone, dehydration and cyclization; industrial scale; novel intermediates to neurokinin receptor antagonist SANKYO COMPANY, LIMITED (JP) 2008-07-08 — — US disclosed
CN-100334092-C Process for producing cyclic thioether and synthetic intermediate thereof SANKYO CO (JP) 2007-08-29 — — CN disclosed
CN-1293052-C Benzamidine derivatives SANKYO CO (JP) 2007-01-03 — — CN disclosed
EP-1245564-B1 BENZAMIDINE DERIVATIVES SANKYO CO (JP) 2006-04-05 — — EP disclosed
CN-1729196-A Process for producing optically active sulfoxide SANKYO CO (JP) 2006-02-01 — — CN disclosed
CN-1675221-A Process for producing cyclic thioether and synthetic intermediate thereof SANKYO CO (JP) 2005-09-28 — — CN disclosed
US-20050209262-A1 Process for producing optically active sulfoxide SANKYO COMPANY, LIMITED (JP) 2005-09-22 — — US disclosed
US-20050165037-A1 Process for producing cyclic thioether and synthetic intermediate thereof SANKYO COMPANY, LIMITED (JP) 2005-07-28 — — US disclosed
EP-1557420-A1 PROCESS FOR PRODUCING OPTICALLY ACTIVE SULFOXIDE Sankyo Company, Limited (JP) 2005-07-27 — — EP disclosed
EP-1245564-A1 BENZAMIDINE DERIVATIVES Sankyo Company, Limited (JP) 2002-10-02 — — EP disclosed
EP-1097137-A1 N-SUBSTITUTED NAPHTHALENE CARBOXAMIDES AS NEUROKININ-RECEPTOR ANTAGONISTS AstraZeneca AB (SE) 2001-05-09 — — EP disclosed
WO-2000002859-A1 N-SUBSTITUTED NAPHTHALENE CARBOXAMIDES AS NEUROKININ-RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2000-01-20 — — WO disclosed
US-6005116-A HAVE INHIBITION ACTIVITIES AGAINST TYPE A-MONOAMINE OXIDASE; TREATING OR PREVENTING DEPRESSION, PARKINSON'S DISEASE, ALZEHEIMER'S DEMENTIA, OR CEREBROVASCULAR DEMENTIA SANKYO COMPANY, LIMITED (JP) 1999-12-21 — — US disclosed
CN-1216986-A Isoxazole derivatives SANKYO CO (JP) 1999-05-19 — — CN disclosed
EP-0885891-A1 ISOXAZOLE DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-23 — — EP disclosed
CN-1162957-A Isoxazole derivatives SANKYO CO (JP) 1997-10-22 — — CN disclosed
US-5155113-A Administering 5-fluorouracil and derivatives with pyridine and pyridone derivatives OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1992-10-13 — — US disclosed
EP-0180188-B1 A COMPOSITION FOR INCREASING THE ANTI-CANCER ACTIVITY OF AN ANTI-CANCER COMPOUND OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1992-04-15 — — EP disclosed
EP-0180188-A2 A composition for increasing the anti-cancer activity of an anti-cancer compound OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1986-05-07 — — EP 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-20050165037-A1 Process for producing cyclic thioether and synthetic intermediate thereof SULT1E1, TST, TMT1A ERN1 666/4885TSHR 185/4885TDP1 4487/4885
US-20050209262-A1 Process for producing optically active sulfoxide TST, TMT1A, PPOX ERN1 540/4885TSHR 259/4885TDP1 1566/4885

“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.