SCHEMBL828956

SCHEMBL828956

C[Si](C)(C)CCOCn1c(=O)n(C2CCN(C(=O)Cl)CC2)c2cccnc21

nearest known ligand 0.41

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 11/20 0.41
CYP2D6 P10635 7/20 0.39
NPC1 O15118 1/20 0.39
OPRD1 P41143 2/20 0.38
KCNH2 Q12809 2/20 0.38
CALCRL Q16602 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37

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
SCHEMBL828901 0.85 GRIN2B (0.44) CYP3A4CYP2D6NPC1OPRD1KCNH2
SCHEMBL828303 0.84 TP53 (0.41) CYP3A4NPC1OPRD1KCNH2
SCHEMBL13672544 0.80 CALCRL (0.38) CYP3A4KCNH2CALCRL
SCHEMBL829061 0.75 CALCRL (0.51) CALCRL
SCHEMBL828554 0.75 CALCRL (0.51) CALCRL
SCHEMBL1673176 0.74 CALCRL (0.45) CALCRL
SCHEMBL1673182 0.74 CALCRL (0.45) CALCRL
SCHEMBL13740257 0.73 CALCRL (0.44) CALCRL
SCHEMBL13740258 0.73 CALCRL (0.44) CALCRL
SCHEMBL16494979 0.72 NPC1 (0.37) CYP3A4CYP2D6NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130053570-A1 CGRP Receptor Antagonists BRISTOL MYERS SQUIBB CO (US) 2013-02-28 US disclosed
US-20130053570-A1 CGRP Receptor Antagonists BRISTOL MYERS SQUIBB CO (US) 2013-02-28 US disclosed
US-8314117-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-20 US disclosed
US-8314117-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-20 US disclosed
EP-2271640-B1 Piperidine derivatives as CGRP receptor antagonists BRISTOL MYERS SQUIBB CO (US) 2012-09-05 EP disclosed
US-8143403-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed
US-8143403-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed
US-20120010402-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2012-01-12 US disclosed
US-20120010402-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2012-01-12 US disclosed
US-8044043-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-25 US disclosed
US-20110251223-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2011-10-13 US disclosed
US-20110251223-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2011-10-13 US disclosed
WO-2011046997-A1 CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-04-21 WO disclosed
WO-2009126530-A2 CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-15 WO disclosed
US-20090258866-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2009-10-15 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-20120010402-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP3A4 3571/4885CYP2D6 2744/4885NPC1 1588/4885
US-20130053570-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP3A4 2984/4885CYP2D6 2202/4885NPC1 1465/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP3A4 3571/4885CYP2D6 2744/4885NPC1 1588/4885
US-20110251223-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP3A4 2984/4885CYP2D6 2202/4885NPC1 1465/4885

“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.