SCHEMBL547971

SCHEMBL547971

[c]1ccc2c(c1)N(c1ccc3c(c1)CCCN3)CCC2

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.41
KDM4E B2RXH2 2/20 0.41
CYP11B2 P19099 1/20 0.39
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
HRH3 Q9Y5N1 2/20 0.36
GAA P10253 2/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
TP53 P04637 1/20 0.36
THRB P10828 1/20 0.36
ALOX15 P16050 1/20 0.36
CASP1 P29466 1/20 0.36
HTT P42858 1/20 0.36
CASP7 P55210 1/20 0.36
HSD17B10 Q99714 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
CREBBP Q92793 1/20 0.33

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
SCHEMBL3432653 0.87 DRD2 (0.39) MAPTCYP11B2HRH3GAAALDH1A1
SCHEMBL19739566 0.73 SRC (0.36) MAPTALDH1A1
SCHEMBL5591602 0.71 SCN9A (0.43) MAPTKDM4EALDH1A1TP53
SCHEMBL104033 0.70 MAPT (0.39) MAPTKDM4ECA12CA1CA2
SCHEMBL103743 0.70 MAPT (0.42) MAPTKDM4ECYP11B2CA12CA1
SCHEMBL26684018 0.69 CRBN (0.51) MAPTKDM4ECYP11B2CA12CA1
SCHEMBL30450203 0.69 CRBN (0.51) MAPTKDM4ECYP11B2CA12CA1
Hydrochloric Acid SCHEMBL25338566 0.68 CRBN (0.50) MAPTKDM4ECYP11B2CA12CA1
Hydrochloric Acid SCHEMBL29507064 0.68 CRBN (0.50) MAPTKDM4ECYP11B2CA12CA1
SCHEMBL5781193 0.67 DRD2 (0.39) DRD2

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 MAPT 3115/4885KDM4E 3297/4885CYP11B2 4819/4885
US-20040077684-A1 Piperidinyl compounds that selectively bind integrins ITGB3, ITGAV, ITGA2B MAPT 3115/4885KDM4E 3297/4885CYP11B2 4819/4885
US-20040224986-A1 Piperidinyl targeting compounds that selectively bind integrins ITGA5, ITGB5, ITGB1 MAPT 4550/4885KDM4E 3116/4885CYP11B2 4395/4885
US-20110092528-A1 PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS ITGB3, ITGAV, ITGA2B MAPT 3115/4885KDM4E 3297/4885CYP11B2 4819/4885

“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.