SCHEMBL12805331

SCHEMBL12805331

CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NCC(CO)CCO)CC4)n3)ccc21

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RARB P10826 3/20 0.40
RARA P10276 2/20 0.40
PTPN11 Q06124 2/20 0.36
CCNT1 O60563 2/20 0.35
CNR1 P21554 5/20 0.34
CARM1 Q86X55 1/20 0.33
PRMT6 Q96LA8 1/20 0.33
PRMT8 Q9NR22 1/20 0.33
SMO Q99835 1/20 0.33
RARG P13631 3/20 0.32
OPRK1 P41145 1/20 0.32
ABL1 P00519 2/20 0.32
KARS1 Q15046 1/20 0.32
ASIC3 Q9UHC3 1/20 0.32

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
SCHEMBL12805225 0.93 RARB (0.40) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12805588 0.90 RARA (0.41) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12805668 0.90 RARA (0.41) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12805373 0.90 RARB (0.42) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12804339 0.90 RARB (0.40) RARBRARAPTPN11CCNT1CNR1
SCHEMBL2018417 0.88 PTPN11 (0.46) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12959458 0.88 PTPN11 (0.46) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12804565 0.88 RARB (0.41) RARBRARAPTPN11CCNT1CNR1
SCHEMBL2013940 0.88 RARB (0.41) RARBRARAPTPN11CCNT1CNR1
SCHEMBL12632966 0.86 RARB (0.45) RARBRARACCNT1CNR1CARM1

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
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
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

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 4194/4885RARA 4373/4885PTPN11 1089/4885

“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.