SCHEMBL2619456

SCHEMBL2619456

[C-]#[N+]c1ccc(O)cc1CC

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TYR P14679 3/20 0.40
HSD17B3 P37058 1/20 0.39
MEN1 O00255 1/20 0.38
TP53 P04637 1/20 0.38
CYP3A4 P08684 1/20 0.38
ALOX5 P09917 1/20 0.38
MAPT P10636 1/20 0.38
ALOX15 P16050 1/20 0.38
TSHR P16473 1/20 0.38
HTT P42858 1/20 0.38
KMT2A Q03164 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
HSP90AB1 P08238 1/20 0.36
HSD17B1 P14061 1/20 0.36
ESR1 P03372 2/20 0.36
ESR2 Q92731 2/20 0.36
ESRRB O95718 1/20 0.36
ESRRA P11474 1/20 0.36
ANPEP P15144 1/20 0.36
DPP4 P27487 1/20 0.36

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
SCHEMBL30979257 0.73 TYR (0.48) TYRHSD17B3MEN1TP53CYP3A4
SCHEMBL1724358 0.73 TYR (0.48) TYRHSD17B3MEN1TP53CYP3A4
SCHEMBL71448 0.72 ESR1 (0.57) TYRTP53CYP3A4ALOX15HSP90AB1
SCHEMBL7105504 0.72 ANPEP (0.49) TYRHSD17B3MEN1TP53CYP3A4
SCHEMBL29531568 0.72 ANPEP (0.49) TYRHSD17B3MEN1TP53CYP3A4
SCHEMBL29408416 0.72 ESR1 (0.57) TYRTP53CYP3A4ALOX15HSP90AB1
SCHEMBL2015021 0.70 CYP3A4 (0.50) TYRHSD17B3CYP3A4TSHRHTT
SCHEMBL8022916 0.70 HSD17B3 (0.43) TYRHSD17B3MEN1TP53CYP3A4
SCHEMBL31305638 0.70 CYP3A4 (0.50) TYRHSD17B3CYP3A4TSHRHTT
SCHEMBL9579057 0.70 TYR (0.56) TYRHSD17B3MEN1TP53CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED 2012-04-26 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-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 TYR 3778/4885HSD17B3 866/4885MEN1 1623/4885

“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.