SCHEMBL5885679

SCHEMBL5885679

COC(=O)c1cccc(CN(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)c2cccc(C(=N)N)c2)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.40
F10 P00742 14/20 0.39
PRSS1 P07477 5/20 0.39
F2 P00734 3/20 0.39
AR P10275 1/20 0.39
PRSS2 P07478 1/20 0.38
PRSS3 P35030 1/20 0.38
KDM1A O60341 1/20 0.37
CETP P11597 1/20 0.37
NPC1 O15118 1/20 0.35
ALDH1A1 P00352 1/20 0.35
LMNA P02545 1/20 0.35
TP53 P04637 1/20 0.35
HTT P42858 1/20 0.35
RAB9A P51151 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PLG P00747 1/20 0.35
PLAU P00749 1/20 0.35

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
Hydrochloric Acid SCHEMBL5885550 0.99 ACACB (0.40) ACACBF10PRSS1F2AR
SCHEMBL5885693 0.92 ACACB (0.40) ACACBF10PRSS1F2AR
Hydrochloric Acid SCHEMBL5885675 0.91 ACACB (0.40) ACACBF10PRSS1F2AR
SCHEMBL5885594 0.91 ACACB (0.42) ACACBF10PRSS1F2AR
Hydrochloric Acid SCHEMBL5885611 0.90 ACACB (0.41) ACACBF10PRSS1F2AR
SCHEMBL5885843 0.89 ACACB (0.41) ACACBARKDM1ACETPNPC1
SCHEMBL5885744 0.88 ACACB (0.40) ACACBF10PRSS1F2PRSS2
SCHEMBL5885865 0.88 ACACB (0.42) ACACBF10PRSS1F2AR
Hydrochloric Acid SCHEMBL5885692 0.87 ACACB (0.40) ACACBF10PRSS1F2PRSS2
Hydrochloric Acid SCHEMBL5886162 0.87 ACACB (0.42) ACACBF10PRSS1F2AR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
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 claimed
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 claimed
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

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 ACACB 2639/4885F10 16/4885PRSS1 204/4885

“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.