SCHEMBL12462425

SCHEMBL12462425

NCCNC(=O)c1ccccc1F

nearest known ligand 0.77

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.68
RAB9A P51151 2/20 0.68
SMN1; SMN2 Q16637 2/20 0.60
ALDH1A1 P00352 2/20 0.60
GAA P10253 1/20 0.56
MEN1 O00255 2/20 0.56
KMT2A Q03164 2/20 0.56
KDM4E B2RXH2 1/20 0.56
HDAC3 O15379 2/20 0.55
HDAC1 Q13547 2/20 0.55
TDP1 Q9NUW8 1/20 0.55
HPGD P15428 3/20 0.54
MAPT P10636 2/20 0.54
POLB P06746 1/20 0.54
NAMPT P43490 1/20 0.54
HDAC2 Q92769 1/20 0.51

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
SCHEMBL16431496 0.89 BCL3 (0.62) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL29849764 0.89 BCL3 (0.62) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL3861140 0.88 TSHR (0.60) NPC1RAB9ASMN1; SMN2MEN1KMT2A
SCHEMBL15038304 0.87 NPC1 (0.70) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL31419615 0.85 NPC1 (0.68) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL5636190 0.85 NPC1 (0.68) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL13753123 0.84 NPC1 (0.66) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL5636257 0.84 NPC1 (0.66) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL31188513 0.82 NPC1 (0.64) NPC1RAB9ASMN1; SMN2ALDH1A1GAA
SCHEMBL19606710 0.82 NPC1 (0.64) NPC1RAB9ASMN1; SMN2ALDH1A1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8697691-B2 Alkyl 3-((2-amidoethyl)amino)-8-azabicyclo[3.2.1]octane-8-carboxylate analogs as selective M1 agonists and methods of making and using same VANDERBILT UNIVERSITY (US) 2014-04-15 US disclosed
CN-102225927-A Amide fragment-containing (Z)-type nitenpyram compound and preparation method and application thereof UNIV SHANGHAI 2011-10-26 CN disclosed
WO-2011087812-A1 ALKYL 3-((2-AMIDOETHYL)AMINO)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE ANALOGS AS SELECTIVE M1 AGONISTS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2011-07-21 WO disclosed
US-20110172227-A1 ALKYL 3-((2-AMIDOETHYL)AMINO)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE ANALOGS AS SELECTIVE M1 AGONISTS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2011-07-14 US disclosed
CN-102067838-A Amide fragment-containing (Z) type nitenpyram analogue pesticide and preparation method thereof UNIV SHANGHAI 2011-05-25 CN 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 (1 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-20110172227-A1 ALKYL 3-((2-AMIDOETHYL)AMINO)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE ANALOGS AS SELECTIVE M1 AGONISTS AND METHODS OF MAKING AND USING SAME CHRM1, CHRM2, CHRM5 NPC1 861/4885RAB9A 1774/4885SMN1; SMN2 1428/4885

“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.