SCHEMBL2805433

SCHEMBL2805433

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cncs1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AR P10275 2/20 0.38
MYC P01106 1/20 0.36
MAX P61244 1/20 0.36
BDKRB1 P46663 1/20 0.36
SCD O00767 7/20 0.35
CTDSP1 Q9GZU7 1/20 0.35
CNR1 P21554 1/20 0.35
BACE1 P56817 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
ACACB O00763 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL2805738 0.90 AR (0.39) ARBDKRB1CNR1BACE1
SCHEMBL2809661 0.89 AR (0.38) ARCNR1BACE1RAB9ASMN1; SMN2
SCHEMBL185974 0.88 CTDSP1 (0.34) MYCMAXBDKRB1SCDCTDSP1
SCHEMBL2807542 0.87 NAMPT (0.39) MYCMAXBDKRB1SCDCTDSP1
SCHEMBL2806710 0.87 BDKRB1 (0.46) MYCMAXBDKRB1SCDCTDSP1
SCHEMBL2811098 0.86 NAMPT (0.41) MYCMAXBDKRB1
SCHEMBL2811096 0.86 NAMPT (0.41) MYCMAXBDKRB1
SCHEMBL2809658 0.85 CYP1A2 (0.39) BDKRB1NPC1RAB9ASMN1; SMN2
SCHEMBL13128468 0.84 BDKRB1 (0.38) MYCMAXBDKRB1SCDCTDSP1
SCHEMBL2804848 0.84 BDKRB1 (0.38) MYCMAXBDKRB1SCDCTDSP1

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-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AR 1452/4885MYC 4605/4885MAX 3525/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AR 1452/4885MYC 4605/4885MAX 3525/4885

“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.