SCHEMBL2018417

SCHEMBL2018417

CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC[C@@H](O)CO)CC4)n3)ccc21

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTPN11 Q06124 2/20 0.46
RARA P10276 1/20 0.42
RARB P10826 1/20 0.42
ADRB2 P07550 7/20 0.36
ADRB3 P13945 7/20 0.36
ADRB1 P08588 6/20 0.36
CCNT1 O60563 2/20 0.36
CNR1 P21554 4/20 0.36
CARM1 Q86X55 1/20 0.35
PRMT6 Q96LA8 1/20 0.35
PRMT8 Q9NR22 1/20 0.35
CDK4 P11802 2/20 0.34
CDK6 Q00534 2/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 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
SCHEMBL12959458 1.00 PTPN11 (0.46) PTPN11RARARARBADRB2ADRB3
SCHEMBL12805588 0.93 RARA (0.41) PTPN11RARARARBADRB2ADRB3
SCHEMBL12805668 0.93 RARA (0.41) PTPN11RARARARBADRB2ADRB3
SCHEMBL12804894 0.91 RARB (0.41) PTPN11RARARARBCCNT1CNR1
SCHEMBL12632633 0.91 RARB (0.41) PTPN11RARARARBCCNT1CNR1
SCHEMBL2013940 0.90 RARB (0.41) PTPN11RARARARBCCNT1CNR1
SCHEMBL12804565 0.90 RARB (0.41) PTPN11RARARARBCCNT1CNR1
SCHEMBL12805331 0.88 RARB (0.40) PTPN11RARARARBCCNT1CNR1
SCHEMBL12633260 0.87 RARB (0.41) PTPN11RARARARBADRB2ADRB3
SCHEMBL12805373 0.87 RARB (0.42) PTPN11RARARARBCCNT1CNR1

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 PTPN11 1089/4885RARA 4373/4885RARB 4194/4885

“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.