SCHEMBL3612339

SCHEMBL3612339

CN1CCCC[C@H]1c1cccnc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 4/20 1.00
CHRNA7 P36544 4/20 1.00
CHRNA4 P43681 4/20 1.00
ALDH1A1 P00352 5/20 0.91
CHRNB4 P30926 3/20 0.91
CHRNA3 P32297 3/20 0.91
CHRNA2 Q15822 2/20 0.91
LMNA P02545 1/20 0.91
TDP1 Q9NUW8 1/20 0.91
HTR3E A5X5Y0 1/20 0.91
PSIP1 O75475 1/20 0.91
TRPA1 O75762 1/20 0.91
HTR3B O95264 1/20 0.91
CHRNA1 P02708 1/20 0.91
CHRNG P07510 1/20 0.91
MAPT P10636 1/20 0.91
CHRNB1 P11230 1/20 0.91
CYP2A6 P11509 1/20 0.91
PTGS1 P23219 1/20 0.91
CHRNA5 P30532 1/20 0.91

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
SCHEMBL29613093 1.00 CHRNB2 (1.00) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL5293891 1.00 CHRNB2 (1.00) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL1721244 1.00 CHRNB2 (1.00) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL6802478 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL6802481 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL6802707 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
Bromide SCHEMBL7331542 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL6802708 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
SCHEMBL6802483 0.98 CHRNB2 (0.97) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4
(+/-)Nicotine SCHEMBL797620 0.95 ALDH1A1 (1.00) CHRNB2CHRNA7CHRNA4ALDH1A1CHRNB4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023036691-A1 MODULATING ALKALOID PROFILES IN NICOTIANA TABACUM PHILIP MORRIS PRODUCTS S.A. (CH) 2023-03-16 WO disclosed
EP-3972584-A1 NANOEMULSION COMPOSITIONS COMPRISING BIOLOGICALLY ACTIVE INGREDIENTS Poviva Corp. (US) 2022-03-30 EP disclosed
US-10682359-B2 Inhibitors of glucose kinases, along with methods of their formation and use UNIVERSITY OF SOUTH CAROLINA (US) 2020-06-16 US disclosed
EP-1632477-B1 BENZAMIDE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC (JP) 2017-03-01 EP disclosed
US-8609708-B2 Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2013-12-17 US disclosed
US-8304547-B2 Azolecarboxamide compound or salt thereof ASTELLAS PHARMA INC. (JP) 2012-11-06 US disclosed
US-8304547-B2 Azolecarboxamide compound or salt thereof ASTELLAS PHARMA INC. (JP) 2012-11-06 US disclosed
US-20100298345-A1 SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2010-11-25 US disclosed
US-20100298345-A1 SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2010-11-25 US disclosed
US-20100298345-A1 SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2010-11-25 US disclosed
US-20100249088-A1 AZOLECARBOXAMIDE COMPOUND OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2010-09-30 US disclosed
EP-2206707-A1 AZOLECARBOXAMIDE COMPOUND OR SALT THEREOF Astellas Pharma Inc. (JP) 2010-07-14 EP disclosed
US-20080188527-A1 Synthetic Compounds and Derivatives as Modulators of Smoking or Nicotine Ingestion and Lung Cancer HUMAN BIOMOLECULAR RESEARCH INSTITUTE 2008-08-07 US disclosed
US-20080188527-A1 Synthetic Compounds and Derivatives as Modulators of Smoking or Nicotine Ingestion and Lung Cancer HUMAN BIOMOLECULAR RESEARCH INSTITUTE 2008-08-07 US disclosed
US-20080188527-A1 Synthetic Compounds and Derivatives as Modulators of Smoking or Nicotine Ingestion and Lung Cancer HUMAN BIOMOLECULAR RESEARCH INSTITUTE 2008-08-07 US disclosed
WO-2005066162-A1 SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER HUMAN BIOMOLECULAR RESEARCH INSTITUTE (US) 2005-07-21 WO disclosed
US-5741802-A FOR TREATMENT OF MEMORY LOSS UNIVERSITY OF FLORIDA (US) 1998-04-21 US disclosed
EP-0659078-A4 ANABASEINE DERIVATIVES USEFUL IN THE TREATMENT OF DEGENERATIVE DISEASES OF THE NERVOUS SYSTEM. UNIV FLORIDA (US) 1996-04-24 EP disclosed
EP-0659078-A1 ANABASEINE DERIVATIVES USEFUL IN THE TREATMENT OF DEGENERATIVE DISEASES OF THE NERVOUS SYSTEM UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INC. (US) 1995-06-28 EP disclosed
WO-1994005288-A1 ANABASEINE DERIVATIVES USEFUL IN THE TREATMENT OF DEGENERATIVE DISEASES OF THE NERVOUS SYSTEM UNIVERSITY OF FLORIDA (US) 1994-03-17 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 (4 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-20080188527-A1 Synthetic Compounds and Derivatives as Modulators of Smoking or Nicotine Ingestion and Lung Cancer CYP2A13, CYP2A6, CYP2B6 CHRNB2 22/4885CHRNA7 37/4885CHRNA4 15/4885
US-20100298345-A1 SYNTHETIC COMPOUNDS AND DERIVATIVES AS MODULATORS OF SMOKING OR NICOTINE INGESTION AND LUNG CANCER CYP2A13, CYP2A6, CYP2B6 CHRNB2 22/4885CHRNA7 37/4885CHRNA4 15/4885
US-20100249088-A1 AZOLECARBOXAMIDE COMPOUND OR SALT THEREOF TRPV1, FGFR3, GPR17 CHRNB2 871/4885CHRNA7 641/4885CHRNA4 869/4885
US-10682359-B2 Inhibitors of glucose kinases, along with methods of their formation and use GCK, GCKR, GALK1 CHRNB2 3000/4885CHRNA7 2740/4885CHRNA4 3242/4885

“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.