SCHEMBL5230743

SCHEMBL5230743

COc1ccc(N2CCCNCC2)cn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 15/20 1.00
CHRNA4 P43681 15/20 1.00
HTR3A P46098 2/20 0.51
HTR3E A5X5Y0 1/20 0.51
HTR3B O95264 1/20 0.51
ADRB1 P08588 1/20 0.51
HTR3D Q70Z44 1/20 0.51
HTR3C Q8WXA8 1/20 0.51
SIGMAR1 Q99720 1/20 0.51
CHRNB4 P30926 2/20 0.50
CHRNA3 P32297 2/20 0.50
HTR1A P08908 1/20 0.48
HTR1D P28221 1/20 0.48
HTR7 P34969 1/20 0.48
HTR2B P41595 1/20 0.48

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
SCHEMBL31401416 0.94 CHRNB2 (0.88) CHRNB2CHRNA4HTR3AHTR3EHTR3B
SCHEMBL2617751 0.94 CHRNB2 (0.88) CHRNB2CHRNA4HTR3AHTR3EHTR3B
SCHEMBL9393877 0.88 CHRNB2 (0.79) CHRNB2CHRNA4HTR3ACHRNB4CHRNA3
SCHEMBL5312452 0.84 CHRNB2 (0.72) CHRNB2CHRNA4CHRNB4CHRNA3
Trifluoroacetic Acid SCHEMBL26093287 0.81 CHRNB2 (0.68) CHRNB2CHRNA4HTR3AHTR3EHTR3B
Trifluoroacetic Acid SCHEMBL2119009 0.81 CHRNB2 (0.68) CHRNB2CHRNA4HTR3AHTR3EHTR3B
SCHEMBL6350420 0.81 CHRNB2 (0.67) CHRNB2CHRNA4
SCHEMBL231910 0.80 CHRNB2 (0.68) CHRNB2CHRNA4ADRB1
SCHEMBL3063508 0.80 CHRNB2 (1.00) CHRNB2CHRNA4
SCHEMBL6350419 0.80 CHRNB2 (0.66) CHRNB2CHRNA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6825189-B1 TREATING WITHDRAWAL SYMPTOMS CAUSED BY SMOKING CESSATION NEUROSEARCH A/S (DK) 2004-11-30 US claimed
EP-1027336-B1 HETEROARYL DIAZACYCLOALKANES AS CHOLINERGIC LIGANDS AT NICOTINIC ACETYLCHOLINE RECEPTORS NEUROSEARCH AS (DK) 2004-10-06 EP claimed
US-20040072823-A1 Heteroaryl diazacycloalkanes, their preparation and use; NEUROSEARCH A/S 2004-04-15 US claimed
US-20070219234-A1 Thienopyridine Derivatives SANKYO COMPANY, LIMITED (JP) 2007-09-20 US disclosed
EP-1764367-A1 THIENOPYRIDINE DERIVATIVES Sankyo Company, Limited (JP) 2007-03-21 EP disclosed
US-6897219-B2 Heteroaryl diazacycloalkanes, their preparation and use NEUROSEARCH A/S (DK) 2005-05-24 US disclosed
US-6825189-B1 TREATING WITHDRAWAL SYMPTOMS CAUSED BY SMOKING CESSATION NEUROSEARCH A/S (DK) 2004-11-30 US disclosed
EP-1027336-B1 HETEROARYL DIAZACYCLOALKANES AS CHOLINERGIC LIGANDS AT NICOTINIC ACETYLCHOLINE RECEPTORS NEUROSEARCH AS (DK) 2004-10-06 EP disclosed
US-20040072823-A1 Heteroaryl diazacycloalkanes, their preparation and use; NEUROSEARCH A/S 2004-04-15 US disclosed
CN-1131211-C Heteroaryl diazacycloalkanes as cholinergic ligands at nicotinic acetylcholine receptors NEUROSEARCH AS (DK) 2003-12-17 CN disclosed
CN-1277604-A Heteroaryl diazacycloalkanes as cholinergic ligands at nicotinic acetylcholine receptors NEUROSEARCH AS (DK) 2000-12-20 CN disclosed
EP-1027336-A1 HETEROARYL DIAZACYCLOALKANES AS CHOLINERGIC LIGANDS AT NICOTINIC ACETYLCHOLINE RECEPTORS NEUROSEARCH A/S (DK) 2000-08-16 EP disclosed
WO-1999021834-A1 HETEROARYL DIAZACYCLOALKANES AS CHOLINERGIC LIGANDS AT NICOTINIC ACETYLCHOLINE RECEPTORS NEUROSEARCH A/S (DK) 1999-05-06 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 (2 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-20070219234-A1 Thienopyridine Derivatives RASGRP1, NRAS, HRH3 CHRNB2 2866/4885CHRNA4 1765/4885HTR3A 3772/4885
US-20040072823-A1 Heteroaryl diazacycloalkanes, their preparation and use; OGFR, CBR3, OGFRL1 CHRNB2 700/4885CHRNA4 1019/4885HTR3A 585/4885

“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.