SCHEMBL4157945

SCHEMBL4157945

C(CCN1CCCC1)CC1CCNC1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GNAO1 P09471 5/20 0.47
HRH3 Q9Y5N1 1/20 0.43
CXCR4 P61073 3/20 0.42
GNAI3 P08754 4/20 0.40
GNAI1 P63096 4/20 0.40
NAAA Q02083 1/20 0.37
MAPT P10636 1/20 0.36
SLC6A1 P30531 2/20 0.35
GABRA5 P31644 2/20 0.35
GABRB2 P47870 2/20 0.35
SLC6A12 P48065 2/20 0.35
SLC6A11 P48066 2/20 0.35
SLC6A13 Q9NSD5 2/20 0.35
GABRA1 P14867 1/20 0.35
GABRR1 P24046 1/20 0.35
GABRA4 P48169 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
SCHEMBL9668263 0.91 NAAA (0.45) GNAO1HRH3CXCR4NAAA
SCHEMBL5488178 0.90 HRH3 (0.45) GNAO1HRH3CXCR4NAAA
SCHEMBL7129008 0.89 GNAO1 (0.58) GNAO1HRH3CXCR4GNAI3GNAI1
SCHEMBL7126423 0.87 GNAO1 (0.57) GNAO1HRH3CXCR4GNAI3GNAI1
SCHEMBL9674013 0.86 CXCR4 (0.49) GNAO1HRH3CXCR4NAAA
SCHEMBL7129884 0.85 GNAO1 (0.58) GNAO1HRH3CXCR4GNAI3GNAI1
SCHEMBL7462427 0.85 CYP1A2 (0.43) GNAO1HRH3CXCR4GNAI3GNAI1
SCHEMBL9673755 0.84 CXCR4 (0.48) HRH3CXCR4NAAA
SCHEMBL9676455 0.84 CXCR4 (0.48) HRH3CXCR4NAAA
SCHEMBL3395893 0.84 CXCR4 (0.50) GNAO1CXCR4GNAI3GNAI1SLC6A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2858970-A1 PROCESS FOR PREPARING FORMIC ACID BASF SE (DE) 2015-04-15 EP claimed
WO-2013186156-A1 PROCESS FOR PREPARING FORMIC ACID BASF SE (DE) 2013-12-19 WO claimed
US-20090181958-A1 SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-07-16 US disclosed
US-7429597-B2 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2008-09-30 US disclosed
EP-1583757-A1 NOVEL SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES AND USE THEREOF AS FACTOR XA INHIBITORS Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2005-10-12 EP disclosed
US-20040176603-A1 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-09-09 US disclosed
WO-2004058743-A1 NOVEL SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES AND USE THEREOF AS FACTOR XA INHIBITORS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-15 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 (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-20040176603-A1 Substituted nitrogen-containing heterobicycles, the preparation thereof and their use as pharmaceutical compositions F11, F12, F2 GNAO1 138/4885HRH3 963/4885CXCR4 1344/4885
US-20090181958-A1 SUBSTITUTED NITROGEN-CONTAINING HETEROBICYCLES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS F12, F11, F2 GNAO1 153/4885HRH3 457/4885CXCR4 938/4885

“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.