SCHEMBL3929949

SCHEMBL3929949

CCCCCCCCc1ccc(C(=O)CBr)cc1

nearest known ligand 0.77

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
THRA P10827 12/20 0.77
THRB P10828 12/20 0.77
HAO1 Q9UJM8 1/20 0.65
RARB P10826 5/20 0.61
MEN1 O00255 2/20 0.61
KMT2A Q03164 2/20 0.61
ALDH1A1 P00352 1/20 0.61
RARA P10276 1/20 0.61
MAPT P10636 1/20 0.61
MTOR P42345 1/20 0.61

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
SCHEMBL15174539 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL15186439 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL8984157 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL7736637 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL8388153 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL8984247 1.00 THRA (0.77) THRATHRBHAO1RARBMEN1
SCHEMBL638654 0.98 THRA (0.73) THRATHRBHAO1RARBMEN1
SCHEMBL11110027 0.95 THRA (0.70) THRATHRBHAO1RARBMEN1
SCHEMBL3011724 0.93 THRA (0.66) THRATHRBHAO1RARBALDH1A1
SCHEMBL8205823 0.88 RARB (0.68) THRATHRBHAO1RARBMEN1

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1165563-A1 BICYCLIC HETEROCYCLES, METHOD FOR PRODUCING THEM AND THEIR USE AS HERBICIDES AND PHARMACEUTICAL AGENTS Aventis CropScience GmbH (DE) 2002-01-02 EP claimed
WO-2000056734-A1 BICYCLIC HETEROCYCLES, METHOD FOR PRODUCING THEM AND THEIR USE AS HERBICIDES AND PHARMACEUTICAL AGENTS AVENTIS CROPSCIENCE GMBH (DE) 2000-09-28 WO claimed
EP-2896609-B1 Crystalline fingolimod citrate for the treatment of relapsing-remitting multiple sclerosis RATIOPHARM GMBH (DE) 2018-06-27 EP disclosed
EP-1457478-B1 Production of 2-amino-2-[2-(4-alkyl-phenyl)ethyl]propane-1,3-diols NOVARTIS AG (CH) 2017-07-19 EP disclosed
US-9345791-B2 Ligands for targeting of S1P receptors for in vivo imaging and treatment of diseases WESTFAELISCHE WILHELMS-UNIVERSITAET MUENSTER (DE) 2016-05-24 US disclosed
US-9345791-B2 Ligands for targeting of S1P receptors for in vivo imaging and treatment of diseases WESTFAELISCHE WILHELMS-UNIVERSITAET MUENSTER (DE) 2016-05-24 US disclosed
US-9345791-B2 Ligands for targeting of S1P receptors for in vivo imaging and treatment of diseases WESTFAELISCHE WILHELMS-UNIVERSITAET MUENSTER (DE) 2016-05-24 US disclosed
US-9133096-B2 Process for the production of 2-amino-2[2-(4-C2-20-alkyl-phenyl)ethyl]propane-1,3-diols, and to compounds for use therein NOVARTIS AG (CH) 2015-09-15 US disclosed
EP-2896609-A1 Crystalline fingolimod citrate for the treatment of relapsing-remitting multiple sclerosis ratiopharm GmbH (DE) 2015-07-22 EP disclosed
US-8809571-B2 Process for the production of 2-amino-2-[2-(4-C2-20-alkyl-phenyl)ethyl]propane-1,3-diols, and to compounds for use therein NOVARTIS AG (CH) 2014-08-19 US disclosed
WO-2014111949-A1 INTERMEDIATES AND PROCESS FOR THE PREPARATION OF HIGH PURITY FINGOLIMOD HYDROCHLORIDE NATCO PHARMA LIMITED (IN) 2014-07-24 WO disclosed
EP-1457478-A2 Production of 2-amino-2-[2-(4-alkyl-phenyl)ethyl]propane-1,3-diols Novartis AG (CH) 2004-09-15 EP disclosed
WO-2004010949-A2 COMPOUNDS ACTIVE IN SPINIGOSINE 1-PHOSPHATE SIGNALING UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2004-02-05 WO disclosed
US-20030229251-A1 Production of 2-amino-2-[2- (4-alkylphenyl) ethyl] propane-1, 3-diols ABEL STEPHAN (DE) 2003-12-11 US disclosed
US-6605744-B2 Reducing dialkyl-protected amino-2-(4alkylphenyl)2-oxoalkyl malonate; treating with basic compound and hydrogenating to produce 2-amino-2-(2-(4-C2-20-alkyl-phenyl)ethyl)propane-1,3-diols such as fingolimod NOVARTIS AG (CH) 2003-08-12 US disclosed
US-20020072635-A1 Production of 2-amino-2-[2-(4-C2-20-alkyl-phenyl)ethyl]propane-1,3-diols MITSUI SUGAR CO., LTD. (JP) 2002-06-13 US disclosed
EP-1165563-A1 BICYCLIC HETEROCYCLES, METHOD FOR PRODUCING THEM AND THEIR USE AS HERBICIDES AND PHARMACEUTICAL AGENTS Aventis CropScience GmbH (DE) 2002-01-02 EP disclosed
EP-1129066-A1 PRODUCTION OF 2-AMINO-2- 2-(4-C 2-20?-ALKYL-PHENYL)ETHYL]PROPANE-1,3-DIOLS Novartis AG (CH) 2001-09-05 EP disclosed
WO-2000056734-A1 BICYCLIC HETEROCYCLES, METHOD FOR PRODUCING THEM AND THEIR USE AS HERBICIDES AND PHARMACEUTICAL AGENTS AVENTIS CROPSCIENCE GMBH (DE) 2000-09-28 WO disclosed
WO-2000027798-A1 PRODUCTION OF 2-AMINO-2-[2-(4-C2-20-ALKYL-PHENYL)ETHYL]PROPANE-1,3-DIOLS NOVARTIS AG (CH) 2000-05-18 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-20020072635-A1 Production of 2-amino-2-[2-(4-C2-20-alkyl-phenyl)ethyl]propane-1,3-diols PLD2, CYP2J2, DECR2 THRA 3395/4885THRB 3170/4885HAO1 449/4885
US-20030229251-A1 Production of 2-amino-2-[2- (4-alkylphenyl) ethyl] propane-1, 3-diols PLD2, CYP2J2, DECR2 THRA 2915/4885THRB 3065/4885HAO1 254/4885

“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.