SCHEMBL1993401

SCHEMBL1993401

CC(C)(C)OC(=O)N(CCc1ccc([N+](=O)[O-])cc1)C[C@H](O)CO

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 7/20 0.47
ADRB3 P13945 2/20 0.42
TSHR P16473 1/20 0.42
PPARG P37231 1/20 0.40
PPARA Q07869 1/20 0.40
NR1D1 P20393 1/20 0.39
ALDH1A1 P00352 1/20 0.39
GAA P10253 1/20 0.39
PPARD Q03181 2/20 0.38
ADRB2 P07550 1/20 0.38
ADRB1 P08588 1/20 0.38

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
SCHEMBL16796534 0.90 KCNH2 (0.50) KCNH2ADRB3TSHRPPARGPPARA
SCHEMBL19491362 0.85 KCNH2 (0.52) KCNH2TSHRPPARGPPARANR1D1
SCHEMBL8617365 0.85 ALDH1A1 (0.51) KCNH2ADRB3ALDH1A1GAAADRB2
SCHEMBL8617362 0.85 ALDH1A1 (0.51) KCNH2ADRB3ALDH1A1GAAADRB2
SCHEMBL17177098 0.84 KCNH2 (0.45) KCNH2PPARGPPARAALDH1A1
SCHEMBL16682344 0.83 KCNH2 (0.53) KCNH2TSHRNR1D1ALDH1A1
SCHEMBL16796532 0.83 KCNH2 (0.44) KCNH2ADRB3NR1D1
SCHEMBL16796540 0.83 KCNH2 (0.44) KCNH2ADRB3NR1D1
SCHEMBL1989447 0.82 TSHR (0.49) KCNH2TSHRALDH1A1GAA
SCHEMBL4354210 0.82 NR1D1 (0.41) KCNH2ADRB3TSHRPPARGPPARA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11697636-B2 Substituted benzamides HOFFMANN-LA ROCHE INC. (US) 2023-07-11 US disclosed
EP-3187490-B1 SUBSTITUTED BENZAMIDE DERIVATIVES HOFFMANN LA ROCHE (CH) 2022-04-06 EP disclosed
US-20210061760-A1 SUBSTITUTED BENZAMIDES HOFFMANN LA ROCHE (US) 2021-03-04 US disclosed
US-20200048194-A1 SUBSTITUTED BENZAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2020-02-13 US disclosed
EP-3187490-A1 SUBSTITUTED BENZAMIDE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2017-07-05 EP disclosed
US-9452980-B2 Substituted benzamides HOFFMANN-LA ROCHE INC. (US) 2016-09-27 US disclosed
US-20160264596-A1 SUBSTITUTED BENZAMIDES HOFFMANN-LA ROCHE INC. 2016-09-15 US disclosed
EP-2516392-A1 SUBSTITUTED BENZAMIDE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2012-10-31 EP disclosed
WO-2011076678-A1 SUBSTITUTED BENZAMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-30 WO disclosed
US-20110152245-A1 SUBSTITUTED BENZAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-23 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 (5 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-20160264596-A1 SUBSTITUTED BENZAMIDES TAAR1, TAAR5, NPY1R KCNH2 557/4885ADRB3 203/4885TSHR 15/4885
US-20210061760-A1 SUBSTITUTED BENZAMIDES TAAR1, TAAR5, NPY1R KCNH2 557/4885ADRB3 203/4885TSHR 15/4885
US-20110152245-A1 SUBSTITUTED BENZAMIDES TAAR1, TAAR5, NPY1R KCNH2 557/4885ADRB3 203/4885TSHR 15/4885
US-20200048194-A1 SUBSTITUTED BENZAMIDES TAAR1, TAAR5, NPY1R KCNH2 557/4885ADRB3 203/4885TSHR 15/4885
US-11697636-B2 Substituted benzamides TAAR1, TAAR5, NPY1R KCNH2 557/4885ADRB3 203/4885TSHR 15/4885

“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.