SCHEMBL13017604

SCHEMBL13017604

COc1ncc([C@@H]2CCCN2C)c(-c2cc3ccccc3o2)c1Cl

nearest known ligand 0.49

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CHRNB2 P17787 4/20 0.49
▸ CHRNA4 P43681 3/20 0.49
▸ CHRNB1 P11230 1/20 0.46
▸ CHRNB4 P30926 1/20 0.46
▸ CHRNA3 P32297 1/20 0.46
▸ CHRNB3 Q05901 1/20 0.46
▸ RAB9A P51151 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.37

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
SCHEMBL14961256 0.87 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13017507 0.79 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13017510 0.79 CHRNB2 (0.54) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13017582 0.78 CHRNB2 (0.50) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13017556 0.76 CHRNB2 (0.48) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL14961247 0.76 CHRNB2 (0.55) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13063099 0.75 CHRNB2 (0.54) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL13017513 0.74 CHRNB2 (0.56) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL14747565 0.73 CHRNB2 (0.51) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3
SCHEMBL3452534 0.72 ALDH1A1 (0.39) CHRNB2CHRNA4CHRNB1CHRNB4CHRNA3

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-20130131015-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES UNIV NORTH CAROLINA STATE (US) 2013-05-23 — — US disclosed
US-8389732-B2 Synthesis and regioselective substitution of 6-halo- and 6-alkoxy nicotine derivatives NORTH CAROLINA STATE UNIVERSITY (US) 2013-03-05 — — US disclosed
US-8389732-B2 Synthesis and regioselective substitution of 6-halo- and 6-alkoxy nicotine derivatives NORTH CAROLINA STATE UNIVERSITY (US) 2013-03-05 — — US disclosed
US-20100331323-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES COMINS DANIEL L 2010-12-30 — — US disclosed
US-20100331323-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES COMINS DANIEL L 2010-12-30 — — US disclosed
US-7820826-B2 Synthesis and regioselective substitution of 6-halo-and 6-alkoxy nicotine derivatives NORTH CAROLINA STATE UNIVERSITY (US) 2010-10-26 — — US disclosed
US-7820826-B2 Synthesis and regioselective substitution of 6-halo-and 6-alkoxy nicotine derivatives NORTH CAROLINA STATE UNIVERSITY (US) 2010-10-26 — — US disclosed
WO-2007126826-A2 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES NORTH CAROLINA STATE UNIVERSITY (US) 2007-11-08 — — WO disclosed
US-20070232665-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO-AND 6-ALKOXY NICOTINE DERIVATIVES NORTH CAROLINA STATE UNIVERSITY 2007-10-04 — — US disclosed
US-20070232665-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO-AND 6-ALKOXY NICOTINE DERIVATIVES NORTH CAROLINA STATE UNIVERSITY 2007-10-04 — — 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-20070232665-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO-AND 6-ALKOXY NICOTINE DERIVATIVES CHRNA6, CHRNA7, CHRNA4 CHRNB2 13/4885CHRNA4 3/4885CHRNB1 9/4885
US-20100331323-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES CHRNA6, CHRNA7, CHRNA4 CHRNB2 13/4885CHRNA4 3/4885CHRNB1 9/4885
US-20130131015-A1 SYNTHESIS AND REGIOSELECTIVE SUBSTITUTION OF 6-HALO- AND 6-ALKOXY NICOTINE DERIVATIVES CHRNA6, CHRNA7, CHRNA4 CHRNB2 13/4885CHRNA4 3/4885CHRNB1 9/4885

“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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