SCHEMBL2017787

SCHEMBL2017787

CC1(C)CCC(C)(C)c2cc(-c3nccc(N4CCC(NCCCO)CC4)n3)ccc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RARB P10826 7/20 0.44
RARG P13631 6/20 0.44
RARA P10276 5/20 0.36
CARM1 Q86X55 1/20 0.36
PRMT6 Q96LA8 1/20 0.36
PRMT8 Q9NR22 1/20 0.36
CYP1A2 P05177 3/20 0.36
CYP3A4 P08684 2/20 0.36
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
CYP2C19 P33261 1/20 0.36
KMT2A Q03164 1/20 0.36
PIK3CD O00329 2/20 0.35
PIK3CA P42336 2/20 0.35
HRH4 Q9H3N8 2/20 0.35
CDK4 P11802 1/20 0.35
CDK6 Q00534 1/20 0.35
ALDH1A1 P00352 2/20 0.34
HSD17B10 Q99714 2/20 0.34
USP2 O75604 1/20 0.34

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
SCHEMBL2013855 0.97 RARB (0.43) RARBRARGRARACARM1PRMT6
SCHEMBL2048991 0.96 RARB (0.43) RARBRARGRARACARM1PRMT6
SCHEMBL2012949 0.86 RARB (0.47) RARBRARGRARACARM1PRMT6
SCHEMBL2016107 0.85 PTPN11 (0.41) RARBRARGRARACYP1A2CYP3A4
SCHEMBL2016108 0.85 PTPN11 (0.41) RARBRARGRARACYP1A2CYP3A4
SCHEMBL2012956 0.85 PTPN11 (0.41) RARBRARGRARACYP1A2CYP3A4
SCHEMBL2053040 0.85 RARB (0.43) RARBRARGRARACARM1PRMT6
SCHEMBL12805574 0.83 RARB (0.43) RARBRARGRARACARM1PRMT6
SCHEMBL2013340 0.82 RARB (0.43) RARBRARGRARACARM1PRMT6
SCHEMBL8515197 0.82 RARB (0.42) RARBRARGRARACYP1A2CYP3A4

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 10 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-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 RARB 4194/4885RARG 4187/4885RARA 4373/4885

“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.