SCHEMBL5885580

SCHEMBL5885580

C#CCN(C(C)=O)c1cccc(C#N)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNN4 O15554 1/20 0.40
KCNA5 P22460 1/20 0.40
GSK3B P49841 2/20 0.40
KDM4E B2RXH2 1/20 0.39
GABRA1 P14867 1/20 0.39
GABRG2 P18507 1/20 0.39
GABRB3 P28472 1/20 0.39
MAPK1 P28482 1/20 0.39
GABRA2 P47869 1/20 0.39
GABRB2 P47870 1/20 0.39
AOX1 Q06278 1/20 0.39
PDE3A Q14432 1/20 0.39
FFAR1 O14842 1/20 0.38
MEP1A Q16819 1/20 0.37
MEP1B Q16820 1/20 0.37
XDH P47989 1/20 0.37
SLC22A12 Q96S37 1/20 0.37
PER2 O15055 1/20 0.37
CRY1 Q16526 1/20 0.37
CRY2 Q49AN0 1/20 0.37

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
SCHEMBL5036230 0.84 KDM4E (0.51) KCNN4KCNA5GSK3BKDM4EGABRA1
SCHEMBL5886035 0.81 KDM4E (0.39) KCNN4KCNA5GSK3BKDM4EGABRA1
SCHEMBL3415214 0.78 ALDH1A1 (0.49) ALDH1A1MEN1KMT2AGAAHTT
SCHEMBL10019242 0.78 KCNN4 (0.41) KCNN4KCNA5GSK3BKDM4EGABRA1
SCHEMBL5885687 0.77 KCNN4 (0.42) KCNN4KCNA5GSK3BPER2CRY1
SCHEMBL10019239 0.77 KCNN4 (0.41) KCNN4KCNA5GSK3BKDM4EGABRA1
SCHEMBL17265581 0.75 MAPK14 (0.45) KCNN4KCNA5GSK3BFFAR1MEP1A
SCHEMBL29603007 0.75 KCNN4 (0.43) KCNN4KCNA5GSK3BMAPK1FFAR1
SCHEMBL28785615 0.75 KCNN4 (0.43) KCNN4KCNA5GSK3BMAPK1FFAR1
SCHEMBL5886103 0.74 PDCD1 (0.46) KCNN4KCNA5KDM4EKMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7005437-B2 Substituted aryl and heteroaryl derivatives, the preparation thereof and the use therof as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2006-02-28 US disclosed
EP-1404648-A1 AMIDINE SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES WITH AN ANTITHROMBOTIC AND FACTOR XA INHIBITING ACTION Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-04-07 EP disclosed
WO-2003101942-A1 AMIDINE SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES WITH AN ANTITHROMBOTIC AND FACTOR XA INHIBITING ACTION BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-11 WO disclosed
US-20030045712-A1 Substituted aryl and heteroaryl derivatives, the preparation thereof and the use therof as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-03-06 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 (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-20030045712-A1 Substituted aryl and heteroaryl derivatives, the preparation thereof and the use therof as pharmaceutical compositions F2, F12, F3 KCNN4 1913/4885KCNA5 2058/4885GSK3B 833/4885

“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.