SCHEMBL547659

SCHEMBL547659

[c]1cccc2c1OC(c1ccc3c(c1)OCC3)C2

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 4/20 0.36
NPC1 O15118 4/20 0.36
CYP1A2 P05177 1/20 0.33
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.31
ESR1 P03372 1/20 0.30
ESR2 Q92731 1/20 0.30
EGFR P00533 1/20 0.30
PDGFRA P16234 1/20 0.30
KDR P35968 1/20 0.30
PIK3CA P42336 1/20 0.30
DYRK1A Q13627 1/20 0.30
DYRK2 Q92630 1/20 0.30
DYRK1B Q9Y463 1/20 0.30

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
SCHEMBL547283 0.81 ESR1 (0.39) RAB9ANPC1ESR1ESR2
SCHEMBL25901189 0.72 RAB9A (0.50) RAB9ANPC1KMT2AMEN1ESR1
SCHEMBL20079900 0.67 CYP1A2 (0.41) RAB9ANPC1CYP1A2ESR1ESR2
SCHEMBL106035 0.67
SCHEMBL19088010 0.67 RAB9A (0.44) RAB9ANPC1KMT2AMEN1ESR1
SCHEMBL2247994 0.66 MAOA (0.41)
SCHEMBL3487104 0.66 MAOA (0.41)
SCHEMBL3420124 0.65 RAB9A (0.37) RAB9ANPC1KMT2AMEN1ESR1
SCHEMBL5584342 0.63 CYP1A2 (0.36) CYP1A2ESR1ESR2DYRK1A
SCHEMBL11480538 0.62 EPHX2 (0.40) CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
EP-1539739-B1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA NV (BE) 2010-11-24 EP claimed
US-20080058359-A1 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA, N.V. (BE) 2008-03-06 US claimed
US-20040077684-A1 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA, NV (BE) 2004-04-22 US claimed
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
EP-1539739-B1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA NV (BE) 2010-11-24 EP disclosed
US-20080058359-A1 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA, N.V. (BE) 2008-03-06 US disclosed
US-20040224986-A1 Piperidinyl targeting compounds that selectively bind integrins JANSSEN PHARMACEUTICA, NV (BE) 2004-11-11 US disclosed
US-20040077684-A1 Piperidinyl compounds that selectively bind integrins JANSSEN PHARMACEUTICA, NV (BE) 2004-04-22 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 (4 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 RAB9A 1193/4885NPC1 1817/4885CYP1A2 4560/4885
US-20040077684-A1 Piperidinyl compounds that selectively bind integrins ITGB3, ITGAV, ITGA2B RAB9A 1193/4885NPC1 1817/4885CYP1A2 4560/4885
US-20040224986-A1 Piperidinyl targeting compounds that selectively bind integrins ITGA5, ITGB5, ITGB1 RAB9A 384/4885NPC1 1159/4885CYP1A2 3783/4885
US-20110092528-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS ITGB3, ITGAV, ITGA2B RAB9A 1193/4885NPC1 1817/4885CYP1A2 4560/4885

“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.