SCHEMBL3538787

SCHEMBL3538787

c1cncc(N2CCNCC2)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 8/20 0.87
CHRNA4 P43681 8/20 0.87
ADRB2 P07550 1/20 0.60
NCF1 P14598 1/20 0.60
PLD1 Q13393 1/20 0.60
ALDH1A1 P00352 1/20 0.59
HTR3E A5X5Y0 1/20 0.59
HTR3B O95264 1/20 0.59
ADRB1 P08588 1/20 0.59
HTR3A P46098 1/20 0.59
HTR3D Q70Z44 1/20 0.59
HTR3C Q8WXA8 1/20 0.59
SIGMAR1 Q99720 1/20 0.59
CHRNA7 P36544 2/20 0.56
CHRNB4 P30926 1/20 0.54
CHRNA3 P32297 1/20 0.54

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
SCHEMBL29507540 1.00 CHRNB2 (0.87) CHRNB2CHRNA4ADRB2NCF1PLD1
SCHEMBL5335 1.00 CHRNB2 (0.87) CHRNB2CHRNA4ADRB2NCF1PLD1
Hydrochloric Acid SCHEMBL9066315 0.98 CHRNB2 (0.84) CHRNB2CHRNA4ADRB2NCF1PLD1
SCHEMBL3061045 0.93 CHRNB2 (1.00) CHRNB2CHRNA4ADRB2NCF1PLD1
SCHEMBL6350076 0.92 CHRNB2 (0.91) CHRNB2CHRNA4ADRB2NCF1PLD1
SCHEMBL3065598 0.90 CHRNB2 (0.94) CHRNB2CHRNA4ALDH1A1CHRNA7CHRNB4
SCHEMBL5171064 0.89 CHRNB2 (0.71) CHRNB2CHRNA4ALDH1A1CHRNA7CHRNB4
SCHEMBL5655866 0.89 CHRNB2 (1.00) CHRNB2CHRNA4CHRNA7CHRNB4CHRNA3
SCHEMBL28210749 0.86 CHRNB2 (0.67) CHRNB2CHRNA4ADRB2NCF1PLD1
Fumaric Acid SCHEMBL27454231 0.86 CHRNB2 (0.67) CHRNB2CHRNA4ADRB2NCF1PLD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170174710-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS BIOGEN MA INC. 2017-06-22 US claimed
US-20150203515-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS BIOGEN MA, INC. 2015-07-23 US claimed
US-9944666-B2 Compounds that are S1P modulating agents and/or ATX modulating agents BIOGEN MA INC. (US) 2018-04-17 US disclosed
US-20170174710-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS BIOGEN MA INC. 2017-06-22 US disclosed
US-9550798-B2 Compounds that are S1P modulating agents and/or ATX modulating agents BIOGEN MA INC. (US) 2017-01-24 US disclosed
US-20150203515-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS BIOGEN MA, INC. 2015-07-23 US disclosed
EP-2877180-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS Biogen Idec MA Inc. (US) 2015-06-03 EP disclosed
WO-2014018891-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS BIOGEN IDEC MA INC. (US) 2014-01-30 WO disclosed
US-7642278-B2 Nitrogen compounds such as 3-(5-morpholin-4-yl-1H-benz-imidazol-2-yl)-1H-indazole and/or isomers, used as immunology modulators, antidiabetic agents, antiogenesis inhibitors or for prophylaxis of Alzheimer's disease NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2010-01-05 US disclosed
US-7064215-B2 Indazole benzimidazole compounds CHIRON CORPORATION (US) 2006-06-20 US disclosed
US-20060079564-A1 Indazole benzimidazole compounds CHIRON CORPORATION 2006-04-13 US disclosed
EP-1401831-A1 INDAZOLE BENZIMIDAZOLE COMPOUNDS AS TYROSINE AND SERINE/THREONINE KINASE INHIBITORS CHIRON CORPORATION (US) 2004-03-31 EP disclosed
US-20030207883-A1 Indazole benzimidazole compounds CHIRON CORPORATION 2003-11-06 US disclosed
WO-2003004488-A1 INDAZOLE BENZIMIDAZOLE COMPOUNDS AS TYROSINE AND SERINE/THREONINE KINASE INHIBITORS CHIRON CORPORATION (US) 2003-01-16 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-20060079564-A1 Indazole benzimidazole compounds ABL1, ABL2, ALK CHRNB2 3959/4885CHRNA4 4080/4885ADRB2 1823/4885
US-20170174710-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS ENPP2, S1PR1, S1PR2 CHRNB2 244/4885CHRNA4 287/4885ADRB2 202/4885
US-20150203515-A1 COMPOUNDS THAT ARE S1P MODULATING AGENTS AND/OR ATX MODULATING AGENTS ENPP2, S1PR1, S1PR2 CHRNB2 150/4885CHRNA4 167/4885ADRB2 369/4885
US-20030207883-A1 Indazole benzimidazole compounds SLCO1B3, SLCO1B1, SLCO4C1 CHRNB2 4747/4885CHRNA4 4338/4885ADRB2 648/4885

“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.