SCHEMBL61091

SCHEMBL61091

CC(C)c1ccc2[nH]ncc2c1B(O)O

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ TRPA1 O75762 1/20 0.38
▸ IDO1 P14902 4/20 0.37
▸ METAP2 P50579 2/20 0.36
▸ ROCK2 O75116 1/20 0.36
▸ ROCK1 Q13464 1/20 0.36
▸ NOS1 P29475 3/20 0.35
▸ AXL P30530 2/20 0.35
▸ CDK2 P24941 2/20 0.34
▸ CCNA1 P78396 2/20 0.34
▸ CCNA2 P20248 1/20 0.34
▸ FLT3 P36888 1/20 0.34
▸ TRPV1 Q8NER1 3/20 0.33
▸ C5AR1 P21730 1/20 0.33

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
SCHEMBL29517434 0.78 IDO1 (0.40) TRPA1IDO1METAP2ROCK2ROCK1
SCHEMBL9939628 0.78 IDO1 (0.40) TRPA1IDO1METAP2ROCK2ROCK1
SCHEMBL22281317 0.76 TRPA1 (0.42) TRPA1IDO1METAP2NOS1AXL
SCHEMBL16746127 0.76 TRPA1 (0.42) TRPA1IDO1METAP2ROCK2NOS1
SCHEMBL20618762 0.75 TRPA1 (0.44) TRPA1IDO1METAP2NOS1AXL
SCHEMBL62144 0.75 NOS1 (0.46) TRPA1IDO1METAP2NOS1AXL
SCHEMBL14803988 0.75 NOS1 (0.46) TRPA1IDO1METAP2ROCK1NOS1
SCHEMBL27192232 0.75 NOS1 (0.42) TRPA1IDO1METAP2ROCK2ROCK1
SCHEMBL29957643 0.74 TRPA1 (0.38) TRPA1IDO1ROCK2ROCK1NOS1
SCHEMBL10282903 0.74 TRPA1 (0.38) TRPA1IDO1METAP2NOS1AXL

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 52 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 — — US disclosed
US-9012443-B2 Bicyclic aryl and heteroaryl sodium channel inhibitors AMGEN INC. (US) 2015-04-21 — — US disclosed
EP-2788332-A1 BICYCLIC ARYL AND HETEROARYL SODIUM CHANNEL INHIBITORS AMGEN, INC. (US) 2014-10-15 — — EP disclosed
WO-2013086229-A1 BICYCLIC ARYL AND HETEROARYL SODIUM CHANNEL INHIBITORS AMGEN INC. (US) 2013-06-13 — — WO disclosed
US-20130150339-A1 Bicyclic Aryl and Heteroaryl Sodium Channel Inhibitors AMGEN INC. (US) 2013-06-13 — — US disclosed
US-8338591-B2 3-aryl-5,6-disubstituted pyridazines NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2012-12-25 — — US disclosed
US-8338591-B2 3-aryl-5,6-disubstituted pyridazines NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2012-12-25 — — US disclosed
EP-1745024-B1 1-ARYL-4-SUBSTITUTED ISOQUINOLINES NOVARTIS INT PHARM LTD (BM) 2012-04-25 — — EP disclosed
EP-1745024-B1 1-ARYL-4-SUBSTITUTED ISOQUINOLINES NOVARTIS INT PHARM LTD (BM) 2012-04-25 — — EP disclosed
EP-1565452-B1 3-SUBSTITUTED-6-ARYL PYRIDINES AS LIGANDS OF C5A RECEPTORS NOVARTIS INT PHARM LTD (BM) 2012-04-04 — — EP disclosed
EP-1745024-A1 1-ARYL-4-SUBSTITUTED ISOQUINOLINES NEUROGEN CORPORATION (US) 2007-01-24 — — EP disclosed
EP-1745039-A2 3-ARYL-5,6-DISUBSTITUTED PYRIDAZINES Neurogen Corporation (US) 2007-01-24 — — EP disclosed
EP-1745033-A2 4,5-DISUBSTITUTED-2-ARYL PYRIMIDINES NEUROGEN CORPORATION (US) 2007-01-24 — — EP disclosed
WO-2006004589-A2 3-ARYL-5,6-DISUBSTITUTED PYRIDAZINES NEUROGEN CORPORATION (US) 2006-01-12 — — WO disclosed
US-20050277654-A1 4,5-Disubstituted-2-aryl pyrimidines NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2005-12-15 — — US disclosed
WO-2005110991-A1 1-ARYL-4-SUBSTITUTED ISOQUINOLINES NEUROGEN CORPORATION (US) 2005-11-24 — — WO disclosed
WO-2005110416-A2 4,5-DISUBSTITUTED-2-ARYL PYRIMIDINES NEUROGEN CORPORATION (US) 2005-11-24 — — WO disclosed
EP-1565452-A2 3-SUBSTITUTED-6-ARYL PYRIDINES AS LIGANDS OF C5A RECEPTORS NEUROGEN CORPORATION (US) 2005-08-24 — — EP disclosed
US-20040158067-A1 3-substituted-6-aryl pyridines NEUROGEN CORPORATION 2004-08-12 — — US disclosed
WO-2004043925-A2 3-SUBSTITUTED-6-ARYL PYRIDINED AS LIGANDS OF C5A RECEPTORS NEUROGEN CORPORATION (US) 2004-05-27 — — 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-20050277654-A1 4,5-Disubstituted-2-aryl pyrimidines C5AR2, C3AR1, C5AR1 TRPA1 249/4885IDO1 349/4885METAP2 1641/4885
US-20130150339-A1 Bicyclic Aryl and Heteroaryl Sodium Channel Inhibitors SCN1A, SCN1B, CACNA1B TRPA1 61/4885IDO1 2052/4885METAP2 4517/4885
US-20040158067-A1 3-substituted-6-aryl pyridines C3AR1, C5AR1, C5AR2 TRPA1 339/4885IDO1 253/4885METAP2 2068/4885

“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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