SCHEMBL976043

SCHEMBL976043

O=C(Nc1cccnc1)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.68

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 2/20 0.68
▸ CYP11B1 P15538 1/20 0.66
▸ CYP11B2 P19099 1/20 0.66
▸ MAPT P10636 3/20 0.62
▸ ALDH1A1 P00352 5/20 0.62
▸ KMT2A Q03164 5/20 0.59
▸ SMN1; SMN2 Q16637 3/20 0.59
▸ NPC1 O15118 1/20 0.59
▸ RAB9A P51151 1/20 0.59
▸ MEN1 O00255 2/20 0.57
▸ HTR2C P28335 1/20 0.52
▸ NAMPT P43490 1/20 0.50
▸ RXFP1 Q9HBX9 1/20 0.49
▸ L3MBTL1 Q9Y468 1/20 0.49

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
SCHEMBL3062600 0.85 POLB (0.49) POLBCYP11B1CYP11B2MAPTALDH1A1
SCHEMBL3052125 0.83 ALDH1A1 (0.65) POLBMAPTALDH1A1KMT2ASMN1; SMN2
4-Nitrophenyl Phenylcarbamate SCHEMBL1434931 0.83 ALDH1A1 (0.62) POLBMAPTALDH1A1KMT2ASMN1; SMN2
SCHEMBL241619 0.82 NPC1 (0.63) MAPTALDH1A1KMT2ASMN1; SMN2NPC1
SCHEMBL3573967 0.81 MAPT (0.66) POLBMAPTALDH1A1KMT2ASMN1; SMN2
SCHEMBL8373850 0.81 KMT2A (0.75) POLBCYP11B1CYP11B2MAPTALDH1A1
SCHEMBL13527385 0.81 KMT2A (0.52) POLBMAPTALDH1A1KMT2ASMN1; SMN2
SCHEMBL7371634 0.80 CYP11B1 (1.00) POLBCYP11B1CYP11B2MAPTALDH1A1
SCHEMBL12694410 0.80 MEN1 (0.63) POLBMAPTALDH1A1KMT2ASMN1; SMN2
SCHEMBL4631425 0.79 ALDH1A1 (0.56) POLBMAPTALDH1A1KMT2ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8440830-B2 Tetrahydro-fused pyridines as histone deacetylase inhibitors 4SC AG (DE) 2013-05-14 — — US disclosed
WO-2012164085-A1 GLYCINE B ANTAGONISTS MERZ PHARMA GMBH & CO. KGAA (DE) 2012-12-06 — — WO disclosed
EP-2197552-B1 NOVEL TETRAHYDROFUSEDPYRIDINES AS HISTONE DEACETYLASE INHIBITORS 4SC AG (DE) 2012-11-21 — — EP disclosed
US-20110021494-A1 NOVEL TETRAHYDRO-FUSED PYRIDINES AS HISTONE DEACETYLASE INHIBITORS 4SC AG (DE) 2011-01-27 — — US disclosed
EP-2197552-A2 NOVEL TETRAHYDROFUSEDPYRIDINES AS HISTONE DEACETYLASE INHIBITORS 4SC AG (DE) 2010-06-23 — — EP disclosed
WO-2009037001-A2 NOVEL TETRAHYDROFUSEDPYRIDINES AS HISTONE DEACETYLASE INHIBITORS 4SC AG (DE) 2009-03-26 — — WO disclosed
US-5276168-A Benzopyran derivatives and heterocyclic analogs thereof as antiischemic agents E. R. SQUIBB & SONS, INC. (US) 1994-01-04 — — US disclosed
EP-0462761-A2 Benzopyran derivatives and heterocyclic analogs thereof as antiischemic agents E.R. SQUIBB & SONS, INC. (US) 1991-12-27 — — 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 (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-20110021494-A1 NOVEL TETRAHYDRO-FUSED PYRIDINES AS HISTONE DEACETYLASE INHIBITORS HDAC1, HDAC11, HDAC3 POLB 1365/4885CYP11B1 1492/4885CYP11B2 2042/4885

“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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