Sugi Predict

Sugi Predict / Compounds / SCHEMBL3453583

SCHEMBL3453583

SCHEMBL3453583

N#Cc1cc(-c2ccccc2)cnc1N1CCN(C2CC3CCC(C2)N3)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 1/20 0.44
▸ ALDH1A1 P00352 4/20 0.41
▸ TDP1 Q9NUW8 2/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ CNR2 P34972 1/20 0.41
▸ SLC6A2 P23975 3/20 0.39
▸ SLC6A4 P31645 3/20 0.39
▸ SLC6A3 Q01959 2/20 0.39
▸ KDM4E B2RXH2 2/20 0.39
▸ L3MBTL1 Q9Y468 2/20 0.39
▸ DPP4 P27487 3/20 0.38
▸ DPP8 Q6V1X1 1/20 0.38
▸ DPP7 Q9UHL4 1/20 0.38
▸ CHRNB4 P30926 1/20 0.38
▸ CHRNA3 P32297 1/20 0.38
▸ KCNH2 Q12809 2/20 0.37
▸ MEN1 O00255 1/20 0.36
▸ NPC1 O15118 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ KMT2A Q03164 1/20 0.36

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
SCHEMBL3452825 0.83 SLC6A2 (0.41) SLC6A2SLC6A4SLC6A3KCNH2MEN1
SCHEMBL3453746 0.77 P2RY12 (0.48) GRM5ALDH1A1TDP1KDM4EL3MBTL1
SCHEMBL11880050 0.77 GRM5 (0.52) GRM5ALDH1A1TDP1NPSR1CNR2
SCHEMBL3453829 0.72 GRM5 (0.42) GRM5ALDH1A1TDP1NPSR1CNR2
SCHEMBL3453918 0.67 ALDH1A1 (0.59) ALDH1A1TDP1KDM4EMEN1NPC1
SCHEMBL30903340 0.66 ROCK2 (0.49) GRM5ALDH1A1CNR2KDM4EMEN1
SCHEMBL7285351 0.66 ROCK2 (0.49) GRM5ALDH1A1CNR2KDM4EMEN1
SCHEMBL7282842 0.66 ROCK2 (0.51) GRM5CNR2KDM4EMEN1KMT2A
SCHEMBL3453361 0.66 KDM4E (0.55) ALDH1A1TDP1KDM4EDPP4DPP8
SCHEMBL7292911 0.66 MEN1 (0.54) ALDH1A1TDP1NPSR1KDM4EL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7820817-B2 Modulators of muscarinic receptors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-26 — — US disclosed
US-20100105693-A1 Modulators of Muscarinic Receptors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-29 — — US disclosed
US-20060019962-A1 substituted piperazine compounds that are useful modulators of muscarinic receptors; 1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-(3-nitro-2-pyridyl)-piperazine; treatment of COPD, asthma, urinary incontinence, glaucoma, Alzheimer's (AchE inhibitors), and pain VERTEX PHARMACEUTICALS INCORPORATED 2006-01-26 — — 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 (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-20100105693-A1 Modulators of Muscarinic Receptors CHRM3, CHRM5, CHRM2 GRM5 38/4885ALDH1A1 2741/4885TDP1 4078/4885
US-20060019962-A1 substituted piperazine compounds that are useful modulators of muscarinic receptors; 1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-(3-nitro-2-pyridyl)-piperazine; treatment of COPD, asthma, urinary incontinence, glaucoma, Alzheimer's (AchE inhibitors), and pain ACHE, CHRM5, CHRM3 GRM5 90/4885ALDH1A1 680/4885TDP1 2270/4885

“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.