Sugi Predict

Sugi Predict / Compounds / SCHEMBL261389

SCHEMBL261389

SCHEMBL261389

CCOC(=O)Cn1cc([N+](=O)[O-])c2c(CC(=O)OC(C)(C)C)cccc21

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 9/20 0.45
▸ MAPT P10636 4/20 0.45
▸ L3MBTL1 Q9Y468 3/20 0.44
▸ MITF O75030 1/20 0.41
▸ LMNA P02545 3/20 0.40
▸ SMN1; SMN2 Q16637 4/20 0.39
▸ RAB9A P51151 2/20 0.39
▸ POLB P06746 1/20 0.39
▸ TSHR P16473 2/20 0.38
▸ MAPK1 P28482 2/20 0.38
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ MEN1 O00255 2/20 0.36
▸ KMT2A Q03164 2/20 0.36
▸ ALOX5 P09917 1/20 0.36
▸ CRHBP P24387 1/20 0.35

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
SCHEMBL13378910 0.89 ALDH1A1 (0.49) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL259656 0.88 ALDH1A1 (0.48) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL259703 0.83 ALDH1A1 (0.50) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL260828 0.82 ALDH1A1 (0.42) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL260627 0.77 ALDH1A1 (0.45) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL261410 0.75 HTR6 (0.44) LMNASMN1; SMN2MEN1KMT2A
SCHEMBL27703390 0.75 ALDH1A1 (0.41) ALDH1A1MAPTRAB9APOLBNPSR1
SCHEMBL261382 0.75 CNR2 (0.37) ALDH1A1MAPTL3MBTL1RAB9ANPSR1
SCHEMBL14876638 0.75 ALDH1A1 (0.67) ALDH1A1MAPTL3MBTL1MITFLMNA
SCHEMBL2035595 0.75 ALDH1A1 (0.50) ALDH1A1MAPTL3MBTL1MITFLMNA

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 ALDH1A1 1122/4885MAPT 2350/4885L3MBTL1 3235/4885
US-20100137328-A1 TRICYCLIC ANILIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 ALDH1A1 1622/4885MAPT 3055/4885L3MBTL1 3025/4885
US-20090221535-A1 IMMUNOGENIC COMPOSITIONS FOR GRAM POSITIVE BACTERIA SUCH AS STREPTOCOCCUS AGALACTIAE C1R, CALCB, MRGPRX2 ALDH1A1 4839/4885MAPT 1910/4885L3MBTL1 2815/4885

“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.