SCHEMBL548000

SCHEMBL548000

[c]1ccc2c(c1)CCCC2c1cccc2c1CCCC2

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GID4 Q8IVV7 1/20 0.37
BCL2L1 Q07817 1/20 0.37
BAD Q92934 1/20 0.37
ADRA2A P08913 4/20 0.36
ADRA1A P35348 2/20 0.36
CYP2D6 P10635 2/20 0.36
ADRA1D P25100 1/20 0.36
ADRA1B P35368 1/20 0.36
HTR1A P08908 1/20 0.36
OPRM1 P35372 1/20 0.36
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
BLM P54132 1/20 0.35
KMT2A Q03164 1/20 0.35
TAAR1 Q96RJ0 1/20 0.35
IDO1 P14902 2/20 0.33
HAO1 Q9UJM8 1/20 0.32
MAPK1 P28482 1/20 0.31
MAPK14 Q16539 1/20 0.31

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
SCHEMBL29209214 0.83 GID4 (0.50) GID4BCL2L1BADADRA2AADRA1A
SCHEMBL30186198 0.83 GID4 (0.50) GID4BCL2L1BADADRA2AADRA1A
SCHEMBL17079721 0.76 IGF1R (0.53) GID4ADRA2AADRA1ACYP2D6ADRA1D
SCHEMBL11595896 0.72 IDO1 (0.41) IDO1
SCHEMBL4812053 0.70 CHRNB2 (0.30) IDO1
SCHEMBL29155816 0.69 GID4 (0.52) GID4ADRA2AADRA1ACYP2D6ADRA1D
SCHEMBL4155811 0.68
SCHEMBL4142319 0.68 PGR (0.39) KMT2A
SCHEMBL11040397 0.67 SRD5A1 (0.43) HTR1AIDO1
SCHEMBL9628237 0.67 GID4 (0.33) GID4

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 13 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
EP-1539739-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS JANSSEN PHARMACEUTICA N.V. (BE) 2005-06-15 EP 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
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 (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 GID4 1512/4885BCL2L1 2782/4885BAD 611/4885
US-20040077684-A1 Piperidinyl compounds that selectively bind integrins ITGB3, ITGAV, ITGA2B GID4 1512/4885BCL2L1 2782/4885BAD 611/4885
US-20040224986-A1 Piperidinyl targeting compounds that selectively bind integrins ITGA5, ITGB5, ITGB1 GID4 1910/4885BCL2L1 1836/4885BAD 1347/4885
US-20110092528-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS ITGB3, ITGAV, ITGA2B GID4 1512/4885BCL2L1 2782/4885BAD 611/4885

“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.