SCHEMBL2808451

SCHEMBL2808451

O=C1CCC(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)CN1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.35
CYP1A2 P05177 1/20 0.35
KMT2A Q03164 1/20 0.35
CTDSP1 Q9GZU7 1/20 0.33
SSTR4 P31391 1/20 0.33
POLB P06746 1/20 0.33
SLC5A1 P13866 2/20 0.32
P2RX7 Q99572 6/20 0.32
NFKB1 P19838 1/20 0.32
NFKB2 Q00653 1/20 0.32
RELA Q04206 1/20 0.32
RAB9A P51151 1/20 0.32

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
SCHEMBL2808449 1.00 MEN1 (0.35) MEN1CYP1A2KMT2ACTDSP1SSTR4
SCHEMBL2806170 0.88 CTDSP1 (0.35) MEN1CYP1A2KMT2ACTDSP1POLB
SCHEMBL186029 0.88 CTDSP1 (0.33) MEN1CYP1A2KMT2ACTDSP1SSTR4
SCHEMBL185594 0.88 SMN1; SMN2 (0.38) MEN1CYP1A2KMT2ACTDSP1SSTR4
SCHEMBL198810 0.88 SMN1; SMN2 (0.38) MEN1CYP1A2KMT2ACTDSP1SSTR4
SCHEMBL2804900 0.88 SMN1; SMN2 (0.38) MEN1CYP1A2KMT2ACTDSP1SSTR4
SCHEMBL13128471 0.87 CTDSP1 (0.39) CTDSP1POLBP2RX7NFKB1NFKB2
SCHEMBL13128461 0.86 CTDSP1 (0.36) CTDSP1POLBP2RX7NFKB1NFKB2
SCHEMBL2808619 0.85 CTDSP1 (0.35) MEN1CYP1A2KMT2ACTDSP1POLB
SCHEMBL2807540 0.82 POLB (0.36) MEN1CYP1A2KMT2ACTDSP1POLB

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 7 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
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP 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 MEN1 314/4885CYP1A2 892/4885KMT2A 4682/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 MEN1 314/4885CYP1A2 892/4885KMT2A 4682/4885

“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.