SCHEMBL904233

SCHEMBL904233

O=[N+]([O-])C(CO)(CO)CCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.44
TDP1 Q9NUW8 1/20 0.42
KEAP1 Q14145 1/20 0.38
RAB9A P51151 3/20 0.38
NPC1 O15118 2/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
TSHR P16473 1/20 0.38
GAA P10253 1/20 0.38
TAAR1 Q96RJ0 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
HDAC3 O15379 2/20 0.37
HDAC4 P56524 2/20 0.37
HDAC1 Q13547 2/20 0.37
HDAC7 Q8WUI4 2/20 0.37
HDAC2 Q92769 2/20 0.37
HDAC10 Q969S8 2/20 0.37
HDAC11 Q96DB2 2/20 0.37
HDAC8 Q9BY41 2/20 0.37
HDAC6 Q9UBN7 2/20 0.37

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
SCHEMBL1687901 0.83 TSHR (0.40) ALDH1A1TDP1RAB9ANPC1SMN1; SMN2
SCHEMBL2723135 0.83 TSHR (0.36) TSHRLMNA
SCHEMBL4245358 0.80 MAPK1 (0.46) NPC1SMN1; SMN2TSHRMEN1KMT2A
SCHEMBL9389406 0.78 KEAP1 (0.41) ALDH1A1TDP1KEAP1RAB9ANPC1
SCHEMBL903515 0.78 S1PR1 (0.61) ALDH1A1LMNASLC6A3
SCHEMBL19326619 0.77 ALDH1A1 (0.41) ALDH1A1TDP1KEAP1RAB9ANPC1
Biphenyl SCHEMBL27676192 0.77 CRHBP (0.44) ALDH1A1TDP1RAB9ANPC1SMN1; SMN2
SCHEMBL8351999 0.76 LMNA (0.50) ALDH1A1TDP1TSHRLMNA
SCHEMBL27794151 0.74 LMNA (0.39) ALDH1A1TDP1TSHRCPA1LMNA
Aniline SCHEMBL27543715 0.74 TSHR (0.42) ALDH1A1TDP1SMN1; SMN2TSHRLMNA

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2632889-B1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD (IL) 2018-08-29 EP disclosed
WO-2015107548-A1 IMPROVED FINGOLIMOD PROCESS EMCURE PHARMACEUTICALS LIMITED (IN) 2015-07-23 WO disclosed
US-8735627-B2 Intermediate compounds and process for the preparation of fingolimod MAPI PHARMA LTD. (IL) 2014-05-27 US disclosed
US-8735627-B2 Intermediate compounds and process for the preparation of fingolimod MAPI PHARMA LTD. (IL) 2014-05-27 US disclosed
US-8735627-B2 Intermediate compounds and process for the preparation of fingolimod MAPI PHARMA LTD. (IL) 2014-05-27 US disclosed
EP-2632889-A2 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD Mapi Pharma Limited (IL) 2013-09-04 EP disclosed
US-20130217899-A1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2013-08-22 US disclosed
US-20130217899-A1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2013-08-22 US disclosed
US-20130217899-A1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2013-08-22 US disclosed
WO-2012056458-A2 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2012-05-03 WO disclosed
WO-2012056458-A2 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2012-05-03 WO disclosed
WO-2012041359-A1 PROCESS FOR MAKING FINGOLIMOD SYNTHON B.V. (NL) 2012-04-05 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-20130217899-A1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD S1PR2, S1PR4, S1PR3 ALDH1A1 738/4885TDP1 1466/4885KEAP1 3472/4885

“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.