SCHEMBL548109

SCHEMBL548109

O=C(O)CCC(c1cccc(C(F)(F)F)c1)N1CCCCC1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SLC6A9 P48067 2/20 0.49
CACNA2D1 P54289 1/20 0.47
CACNA1B Q00975 1/20 0.47
CACNB1 Q02641 1/20 0.47
CACNA1C Q13936 1/20 0.47
MC4R P32245 1/20 0.46
LMNA P02545 1/20 0.46
POLB P06746 1/20 0.46
HPGD P15428 1/20 0.46
TACR1 P25103 6/20 0.45
SLC6A4 P31645 1/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44

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
SCHEMBL11748241 0.75 FFAR4 (0.50) SLC6A9POLBMEN1KMT2A
SCHEMBL547907 0.74 EPHX2 (0.45) LMNAPOLBHPGDSLC6A4MEN1
SCHEMBL2743454 0.72 PNMT (0.59) SLC6A9
SCHEMBL547997 0.71 CYP1A2 (0.49) POLBHPGDMEN1KMT2A
SCHEMBL3825965 0.71 CYP1A2 (0.58) LMNAHPGDMEN1KMT2A
SCHEMBL2931059 0.71 CACNA2D1 (0.53) SLC6A9CACNA2D1CACNA1BCACNB1CACNA1C
SCHEMBL10936587 0.71 MC4R (0.49) SLC6A9CACNA2D1CACNA1BCACNB1CACNA1C
SCHEMBL9311328 0.70 PTGER4 (0.62)
SCHEMBL4157348 0.70 SLC6A9 (0.65) SLC6A9CACNA2D1CACNA1BCACNB1CACNA1C
SCHEMBL4140436 0.70 SLC6A9 (0.64) SLC6A9CACNA2D1CACNA1BCACNB1CACNA1C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110683-B2 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA N.V. (BE) 2012-02-07 US disclosed
US-20110092528-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS DE CORTE BART 2011-04-21 US disclosed
US-7879881-B2 1-[[3-[(1,4,5,6-Tetrahydro-2-pyrimidinyl)amino]phenyl]acetyl]-4-piperidinepropanoic acid; new class of selective modulator of beta 3, beta 5 or dual integrin receptors; anticarcinogenic, antiinflammatory, antidiabetic agent JANSSEN PHARMACEUTICA NV (BE) 2011-02-01 US disclosed
US-20080058359-A1 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA, N.V. (BE) 2008-03-06 US disclosed
CN-101023072-A Piperidinyl targeting compounds that selectively bind integrins JANSSEN PHARMACEUTICA NV (BE) 2007-08-22 CN disclosed
EP-1718635-A1 PIPERIDINYL TARGETING COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA N.V. (BE) 2006-11-08 EP disclosed
WO-2005082889-A1 PIPERIDINYL TARGETING COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA N.V. (BE) 2005-09-09 WO disclosed
EP-1539739-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA N.V. (BE) 2005-06-15 EP disclosed
WO-2004020435-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA N.V. (BE) 2004-03-11 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 (2 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-20080058359-A1 Piperidinyl compounds that selectively bind integrins ITGB3, ITGAV, ITGA2B SLC6A9 4793/4885CACNA2D1 1190/4885CACNA1B 499/4885
US-20110092528-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS ITGB3, ITGAV, ITGA2B SLC6A9 4793/4885CACNA2D1 1190/4885CACNA1B 499/4885

“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.