SCHEMBL2418344

SCHEMBL2418344

CC(C)Cc1ccc(N)c(C#N)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 3/20 0.47
▸ MAPK1 P28482 2/20 0.47
▸ CYP1A2 P05177 1/20 0.47
▸ CYP3A4 P08684 1/20 0.47
▸ ADRB2 P07550 1/20 0.47
▸ ADRB1 P08588 1/20 0.47
▸ ADRB3 P13945 1/20 0.47
▸ PRKACA P17612 1/20 0.43
▸ PRKACG P22612 1/20 0.43
▸ PRKACB P22694 1/20 0.43
▸ GABRA1 P14867 1/20 0.41
▸ GABRB2 P47870 1/20 0.41
▸ MAOA P21397 1/20 0.36
▸ MAOB P27338 1/20 0.36
▸ CTSS P25774 1/20 0.35
▸ CTSK P43235 1/20 0.35
▸ EPHX1 P07099 1/20 0.35
▸ ALOX5 P09917 1/20 0.35
▸ KDM4E B2RXH2 2/20 0.35
▸ ALDH1A1 P00352 2/20 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
SCHEMBL28750175 0.83 MAOB (0.50) TSHRMAPK1GABRA1GABRB2MAOA
SCHEMBL16792307 0.82 GABRA1 (0.41) TSHRMAPK1CYP1A2CYP3A4ADRB3
SCHEMBL10660678 0.81 ADRB2 (0.53) TSHRMAPK1CYP1A2CYP3A4ADRB2
SCHEMBL8417129 0.81 SLC22A12 (0.48) TSHRMAPK1CYP1A2CYP3A4ADRB2
SCHEMBL13226789 0.79 CYP2A6 (0.47) TSHRMAPK1CYP1A2CYP3A4ADRB2
SCHEMBL17049798 0.79 GABRA1 (0.42) TSHRMAPK1GABRA1GABRB2MAOA
SCHEMBL11057646 0.79 CYP3A4 (0.48) TSHRMAPK1CYP1A2CYP3A4ADRB2
SCHEMBL24232843 0.79 GABRA1 (0.41) TSHRADRB3GABRA1GABRB2MAOA
SCHEMBL13349364 0.79 GABRA1 (0.58) MAPK1CYP1A2CYP3A4GABRA1GABRB2
SCHEMBL22664390 0.79 GABRA1 (0.41) TSHRADRB3GABRA1GABRB2MAOA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10844017-B2 Biaryl compound, preparation method and use thereof FUDAN UNIVERSITY (CN) 2020-11-24 — — US disclosed
EP-2573559-B1 Modulation of chemosensory receptors and ligands associated therewith SENOMYX INC (US) 2019-03-13 — — EP disclosed
EP-2062050-B1 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH SENOMYX INC (US) 2016-05-18 — — EP disclosed
US-9181276-B2 Modulation of chemosensory receptors and ligands associated therewith SENOMYX, INC. (US) 2015-11-10 — — US disclosed
US-20140235623-A1 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH SENOMYX, INC. (US) 2014-08-21 — — US disclosed
US-8633186-B2 Modulation of chemosensory receptors and ligands associated therewith SENOMYX INC. (US) 2014-01-21 — — US disclosed
EP-2573559-A1 Modulation of chemosensory receptors and ligands associated Senomyx, Inc. (US) 2013-03-27 — — EP disclosed
EP-2568287-A2 Modulation of chemosensory receptors and ligands associated Senomyx, Inc. (US) 2013-03-13 — — EP disclosed
WO-2012001107-A1 PIPERIDINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF METABOLIC DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-01-05 — — WO disclosed
US-20110224155-A1 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH SENOMYX INC. (US) 2011-09-15 — — US disclosed
EP-2062050-A2 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH Senomyx, Inc. (US) 2009-05-27 — — EP disclosed
WO-2008154221-A2 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH SENOMYX, INC. (US) 2008-12-18 — — WO 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-20140235623-A1 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH TAS2R30, TAS2R50, TAS2R1 TSHR 181/4885MAPK1 3358/4885CYP1A2 4533/4885
US-10844017-B2 Biaryl compound, preparation method and use thereof RORC, RORB, RORA TSHR 1058/4885MAPK1 2073/4885CYP1A2 55/4885
US-20110224155-A1 MODULATION OF CHEMOSENSORY RECEPTORS AND LIGANDS ASSOCIATED THEREWITH TAS2R30, TAS2R50, TAS2R1 TSHR 181/4885MAPK1 3358/4885CYP1A2 4533/4885

“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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