SCHEMBL2602123

SCHEMBL2602123

[C-]#[N+]c1cc(-c2nccs2)ccc1OC(C)C

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PDPK1 O15530 1/20 0.41
ADRB2 P07550 2/20 0.41
LOXL2 Q9Y4K0 1/20 0.41
S1PR1 P21453 4/20 0.40
SMPD3 Q9NY59 1/20 0.40
S1PR3 Q99500 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.40
SLC6A4 P31645 1/20 0.40
SLC6A3 Q01959 1/20 0.40
TLR8 Q9NR97 1/20 0.37
TLR7 Q9NYK1 1/20 0.37
MET P08581 1/20 0.36
LRRK2 Q5S007 1/20 0.35
KCNB1 Q14721 3/20 0.35
CYP2A6 P11509 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
SCHEMBL12102499 0.82 TLR8 (0.44) PDPK1ADRB2LOXL2S1PR1SMPD3
SCHEMBL1294117 0.81 S1PR1 (0.58) S1PR1S1PR3MET
SCHEMBL2602128 0.78 SNCA (0.45) S1PR1S1PR3
SCHEMBL1294018 0.77 RXRA (0.51) ADRB2S1PR1SMPD3PTGDR2
SCHEMBL1293439 0.77 XDH (0.54) S1PR1
SCHEMBL2619470 0.75 S1PR1 (0.38) S1PR1S1PR3
SCHEMBL722198 0.70 PDPK1 (0.77) PDPK1ADRB2LOXL2SMPD3PTGDR2
SCHEMBL2619445 0.68 PIM1 (0.44) S1PR1TLR8TLR7
SCHEMBL2619449 0.68 KDM4E (0.37) S1PR1S1PR3
SCHEMBL2602126 0.68 CSNK2A1 (0.33)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8389508-B2 Heterocyclic compounds GLAXO GROUP LIMITED (GB) 2013-03-05 US disclosed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED 2012-04-26 US disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO WELLCOME HOUSE (GB) 2012-04-19 US disclosed
US-20110269738-A1 COMPOUNDS GLAXO GROUP LIMITED (GB) 2011-11-03 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 (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-20110269738-A1 COMPOUNDS CYP11B2, CYP11B1, GPR119 PDPK1 1323/4885ADRB2 65/4885LOXL2 2234/4885
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 PDPK1 88/4885ADRB2 37/4885LOXL2 1268/4885
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 PDPK1 316/4885ADRB2 96/4885LOXL2 1972/4885
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 PDPK1 316/4885ADRB2 96/4885LOXL2 1972/4885
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING S1PR1, S1PR2, S1PR3 PDPK1 395/4885ADRB2 28/4885LOXL2 1527/4885

“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.