Sugi Predict

Sugi Predict / Compounds / SCHEMBL261392

SCHEMBL261392

SCHEMBL261392

CC(C)(C)OC(=O)Cc1cccc2[nH]cc([N+](=O)[O-])c12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 1/20 0.47
▸ RAB9A P51151 1/20 0.47
▸ MAPT P10636 5/20 0.39
▸ ALDH1A1 P00352 4/20 0.39
▸ LMNA P02545 4/20 0.39
▸ GAA P10253 3/20 0.39
▸ NPSR1 Q6W5P4 2/20 0.39
▸ MTNR1A P48039 3/20 0.39
▸ MTNR1B P49286 3/20 0.39
▸ NQO2 P16083 2/20 0.39
▸ BACE1 P56817 2/20 0.38
▸ CDK2 P24941 2/20 0.37
▸ KDM4E B2RXH2 2/20 0.36
▸ HTT P42858 1/20 0.36
▸ POLB P06746 2/20 0.36
▸ PKM P14618 1/20 0.36
▸ NR1D1 P20393 1/20 0.36
▸ MEN1 O00255 3/20 0.36
▸ KMT2A Q03164 3/20 0.36
▸ THRB P10828 1/20 0.36

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
SCHEMBL261971 0.81 ALDH1A1 (0.55) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL13378912 0.79 NPC1 (0.39) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL8805015 0.78 MEN1 (0.51) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL12627953 0.77 NPC1 (0.53) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL6052608 0.76 GAA (0.63) MAPTALDH1A1LMNAGAANPSR1
SCHEMBL261412 0.75 PKM (0.61) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL8195111 0.73 MAPT (0.48) MAPTALDH1A1GAACDK2KDM4E
SCHEMBL16079464 0.72 TACR1 (0.40) NPC1RAB9AMAPTALDH1A1LMNA
SCHEMBL16396996 0.72 ALDH1A1 (0.49) NPC1RAB9AMAPTALDH1A1MTNR1A
SCHEMBL21617931 0.72 KMT2A (0.48) ALDH1A1LMNAMTNR1AMTNR1BNQO2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163752-B2 Tricyclic anilide heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-04-24 — — US disclosed
US-8133891-B2 Tricyclic anilide spirolactam CGRP receptor antagonists Merck, Sharp & Dohme Corp. (US) 2012-03-13 — — US disclosed
US-7750010-B2 Tricyclic anilide spirohydantion CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-07-06 — — US disclosed
US-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-24 — — US disclosed
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-06-03 — — US disclosed
US-20090221535-A1 IMMUNOGENIC COMPOSITIONS FOR GRAM POSITIVE BACTERIA SUCH AS STREPTOCOCCUS AGALACTIAE MERCK SHARP & DOHME LLC 2009-09-03 — — 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 (3 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-20100160334-A1 TRICYCLIC ANILIDE SPIROLACTAM CGRP RECEPTOR ANTAGONISTS BDKRB1, CALCRL, BDKRB2 NPC1 891/4885RAB9A 1692/4885MAPT 2350/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 NPC1 715/4885RAB9A 1662/4885MAPT 3055/4885
US-20090221535-A1 IMMUNOGENIC COMPOSITIONS FOR GRAM POSITIVE BACTERIA SUCH AS STREPTOCOCCUS AGALACTIAE C1R, CALCB, MRGPRX2 NPC1 2715/4885RAB9A 1809/4885MAPT 1910/4885

“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.