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Sugi Predict / Compounds / SCHEMBL402837

SCHEMBL402837

SCHEMBL402837

O=C(O)c1ccc(C2CCCCC2)c(C(F)(F)F)c1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ KMO O15229 1/20 0.53
▸ SLC9A1 P19634 13/20 0.50
▸ S1PR1 P21453 4/20 0.48
▸ S1PR3 Q99500 4/20 0.48
▸ CYP2C9 P11712 7/20 0.47
▸ CYP2C19 P33261 6/20 0.47
▸ ADRA1D P25100 1/20 0.47
▸ HTR2A P28223 1/20 0.47
▸ SLC6A3 Q01959 1/20 0.47
▸ SLC9A2 Q9UBY0 1/20 0.47
▸ CYP3A4 P08684 6/20 0.46
▸ CYP2D6 P10635 2/20 0.46
▸ KCNH2 Q12809 1/20 0.46
▸ RBP4 P02753 1/20 0.45
▸ PTPRB P23467 1/20 0.45

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
SCHEMBL933174 0.98 SLC9A1 (0.51) KMOSLC9A1S1PR1S1PR3CYP2C9
SCHEMBL31188362 0.92 SLC9A1 (0.50) SLC9A1CYP2C9CYP2C19ADRA1DHTR2A
SCHEMBL400977 0.87 SLC9A1 (0.56) SLC9A1CYP2C9CYP2C19ADRA1DHTR2A
SCHEMBL932371 0.85 SLC9A1 (0.50) SLC9A1S1PR1S1PR3CYP2C9CYP2C19
SCHEMBL1809088 0.83 RBP4 (0.57) SLC9A1S1PR1S1PR3CYP2C9CYP2C19
SCHEMBL27195840 0.83 SLC9A1 (0.55) SLC9A1CYP2C9CYP2C19ADRA1DHTR2A
SCHEMBL1918275 0.81 RBP4 (0.58) SLC9A1S1PR1S1PR3CYP2C9CYP2C19
SCHEMBL3902715 0.80 KMO (0.57) KMO
SCHEMBL664135 0.80 SSTR5 (0.46) CYP2C19CYP2D6RBP4
SCHEMBL3912829 0.78 RBP4 (0.58) SLC9A1S1PR1S1PR3CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113896650-A Synthesis method of siponimod intermediate 成都科圣原医药科技有限公司 2022-01-07 — — CN claimed
CN-111807954-B Preparation method of simmond intermediate 广东东阳光药业股份有限公司 2024-04-05 — — CN disclosed
CN-111807954-B Preparation method of simmond intermediate 广东东阳光药业股份有限公司 2024-04-05 — — CN disclosed
CN-116836157-A Oxadiazole derivative and preparation method and application thereof 星希尔生物科技(上海)有限公司 2023-10-03 — — CN disclosed
WO-2023179366-A1 OXADIAZOLE DERIVATIVE, PREPARATION METHOD THEREFOR AND USE THEREOF 星希尔生物科技(上海)有限公司 2023-09-28 — — WO disclosed
US-11760751-B2 Benzo 2-azaspiro[4.4]nonane compound and use thereof HELIOEAST SCIENCE & TECHNOLOGY CO., LTD. (CN) 2023-09-19 — — US disclosed
US-20230212115-A1 METHODS FOR THE PREPARATION OF SPHINGOSINE 1-PHOSPHATE RECEPTOR MODULATORS AND SOLID FORME THEREOF CIPLA LIMITED (IN) 2023-07-06 — — US disclosed
US-20230126480-A1 BENZO 2-AZASPIRO[4.4]NONANE COMPOUND AND USE THEREOF HELIOEAST PHARMACEUTICAL CO., LTD. (CN) 2023-04-27 — — US disclosed
EP-4116294-A1 BENZO 2-AZASPIRO[4.4]NONANE COMPOUND AND USE THEREOF HELIOEAST PHARMACEUTICAL CO., LTD. (CN) 2023-01-11 — — EP disclosed
US-11390583-B2 Process for preparation of Siponimod, its salts and solid state forms thereof DR. REDDY'S LABORATORIES LIMITED (IN) 2022-07-19 — — US disclosed
US-20080306124-A1 Polycyclic Oxadiazoles or I Soxazoles and Their Use as Sip Receptor Ligands NOVARTIS AG (CH) 2008-12-11 — — US disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 — — WO disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 — — WO disclosed
WO-2008074820-A1 OXADIAZOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — WO disclosed
WO-2008074820-A1 OXADIAZOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — WO disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — WO disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — WO disclosed
CN-101184739-A Polycyclic * diazoles and iso- * azoles and their use as ligands for the S1P receptor NOVARTIS AG (CH) 2008-05-21 — — CN disclosed
EP-1893591-A1 POLYCYCLIC OXADIAZOLES OR I SOXAZOLES AND THEIR USE AS SlP RECEPTOR LIGANDS Novartis AG (CH) 2008-03-05 — — EP disclosed
WO-2006131336-A1 POLYCYCLIC OXADIAZOLES OR I SOXAZOLES AND THEIR USE AS SlP RECEPTOR LIGANDS NOVARTIS AG (CH) 2006-12-14 — — 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 (5 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-20230212115-A1 METHODS FOR THE PREPARATION OF SPHINGOSINE 1-PHOSPHATE RECEPTOR MODULATORS AND SOLID FORME THEREOF S1PR1, S1PR2, S1PR3 KMO 2104/4885SLC9A1 1604/4885S1PR1 1/4885
US-11390583-B2 Process for preparation of Siponimod, its salts and solid state forms thereof SPHK2, S1PR4, SPHK1 KMO 2921/4885SLC9A1 3426/4885S1PR1 6/4885
US-20230126480-A1 BENZO 2-AZASPIRO[4.4]NONANE COMPOUND AND USE THEREOF AZI2, GABBR2, CNDP2 KMO 967/4885SLC9A1 636/4885S1PR1 379/4885
US-11760751-B2 Benzo 2-azaspiro[4.4]nonane compound and use thereof AZI2, GABBR2, CNDP2 KMO 967/4885SLC9A1 636/4885S1PR1 379/4885
US-20080306124-A1 Polycyclic Oxadiazoles or I Soxazoles and Their Use as Sip Receptor Ligands SOX18, SIGMAR1, SUCNR1 KMO 3870/4885SLC9A1 1775/4885S1PR1 13/4885

“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.