SCHEMBL2013561

SCHEMBL2013561

CC(=O)OCCCCN1CCN(c2ccnc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)CC1

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 13/20 0.47
HDAC1 Q13547 1/20 0.43
MAOB P27338 4/20 0.40
HTR1A P08908 2/20 0.39
HTR2A P28223 1/20 0.39

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
SCHEMBL2017459 0.87 HRH3 (0.46) HRH3MAOB
SCHEMBL12633179 0.87 HRH3 (0.46) HRH3MAOBHTR1AHTR2A
SCHEMBL12633886 0.87 HRH3 (0.43) HRH3HTR1AHTR2A
SCHEMBL2049682 0.85 HRH4 (0.41) HRH3HDAC1HTR1A
SCHEMBL2013337 0.85 HRH3 (0.44) HRH3MAOB
SCHEMBL2014838 0.83 RARA (0.46) HRH3MAOBHTR1AHTR2A
SCHEMBL2013272 0.81 HRH3 (0.43) HRH3MAOBHTR1A
SCHEMBL2013156 0.80 RARA (0.43) HRH3MAOBHTR1AHTR2A
SCHEMBL2011986 0.80 RARA (0.47) HRH3MAOBHTR1AHTR2A
SCHEMBL2053886 0.77 HRH3 (0.43) HRH3MAOBHTR1AHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9062015-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2015-06-23 US disclosed
US-9062015-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2015-06-23 US disclosed
US-9062015-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2015-06-23 US disclosed
EP-2513057-B1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2013-09-04 EP disclosed
EP-2513057-B1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2013-09-04 EP disclosed
EP-2513057-A1 SPHINGOSINE KINASE INHIBITORS Merck Patent GmbH (DE) 2012-10-24 EP disclosed
US-20120252789-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 US disclosed
US-20120252789-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 US disclosed
US-20120252789-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 US disclosed
WO-2011072791-A1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2011-06-23 WO disclosed
WO-2011072791-A1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2011-06-23 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-20120252789-A1 INHIBITORS OF SPHINGOSINE KINASE SPHK1, SPHK2, S1PR3 HRH3 376/4885HDAC1 1822/4885MAOB 1060/4885

“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.