SCHEMBL10037547

SCHEMBL10037547

Cc1ccc(C(O)CC[N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
MAPT P10636 3/20 0.40
HSP90AA1 P07900 2/20 0.40
MAPK1 P28482 1/20 0.40
AGTR1 P30556 1/20 0.40
ATM Q13315 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
NPC1 O15118 1/20 0.40
ACHE P22303 1/20 0.39
HSD17B10 Q99714 1/20 0.39
HPGD P15428 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
PKM P14618 1/20 0.37
GAA P10253 2/20 0.36
HTR1A P08908 2/20 0.36
STAT3 P40763 1/20 0.36
CNR1 P21554 1/20 0.35
KDM4E B2RXH2 1/20 0.35
LMNA P02545 1/20 0.35

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
SCHEMBL11130513 0.81 HTR1A (0.49) ALDH1A1NPC1HTR1AKDM4ELMNA
SCHEMBL531072 0.81 ALDH1A1 (0.68) ALDH1A1MAPTHSP90AA1MAPK1AGTR1
SCHEMBL903502 0.76 ESR1 (0.45) ALDH1A1ACHEHSD17B10KDM4ELMNA
SCHEMBL2557213 0.75 CES2 (0.41) ALDH1A1
SCHEMBL14910052 0.75 CES2 (0.41) ALDH1A1
SCHEMBL30372083 0.75 CES2 (0.41) ALDH1A1
SCHEMBL30371878 0.75 CES2 (0.41) ALDH1A1
SCHEMBL12285406 0.75 CES2 (0.41) ALDH1A1
SCHEMBL15199333 0.75 ALDH1A1 (0.38) ALDH1A1MAPTHSP90AA1MAPK1AGTR1
SCHEMBL27885462 0.73 ALDH1A1 (0.40) ALDH1A1MAPTHSP90AA1MAPK1AGTR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2621886-B1 PROCESS FOR MAKING FINGOLIMOD SYNTHON BV (NL) 2018-05-02 EP disclosed
US-8735627-B2 Intermediate compounds and process for the preparation of fingolimod MAPI PHARMA LTD. (IL) 2014-05-27 US disclosed
US-20130217899-A1 INTERMEDIATE COMPOUNDS AND PROCESS FOR THE PREPARATION OF FINGOLIMOD MAPI PHARMA LTD. (IL) 2013-08-22 US 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 738/4885MAPT 3160/4885HSP90AA1 4725/4885

“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.