SCHEMBL828676

SCHEMBL828676

OC1CCC(c2ccccc2)=Cc2cccnc21

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 4/20 0.40
CYP11B2 P19099 4/20 0.40
CYP19A1 P11511 2/20 0.40
OPRL1 P41146 2/20 0.34
KCNH2 Q12809 2/20 0.34
P2RX7 Q99572 6/20 0.33
PDE10A Q9Y233 2/20 0.32
ACHE P22303 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
SCHEMBL828718 0.83 CYP11B2 (0.43) CYP11B1CYP11B2CYP19A1PDE10A
SCHEMBL828723 0.83 P2RX7 (0.40) P2RX7
SCHEMBL828523 0.77 P2RX7 (0.39) P2RX7
SCHEMBL828908 0.76 P2RX7 (0.40) P2RX7
SCHEMBL828714 0.75 CYP11B2 (0.35) CYP11B1CYP11B2CYP19A1
SCHEMBL3314142 0.70 OPRL1 (0.49) OPRL1KCNH2P2RX7
SCHEMBL29439759 0.70 OPRL1 (0.49) OPRL1KCNH2P2RX7
SCHEMBL17549915 0.70 OPRL1 (0.49) OPRL1KCNH2P2RX7
SCHEMBL829205 0.68 P2RX7 (0.32) P2RX7
SCHEMBL829120 0.67 NPY5R (0.34) CYP11B1CYP11B2CYP19A1P2RX7PDE10A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2271640-B1 Piperidine derivatives as CGRP receptor antagonists BRISTOL MYERS SQUIBB CO (US) 2012-09-05 EP 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-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-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-8044043-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-25 US disclosed
US-8044043-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-25 US disclosed
EP-2271640-A2 PIPERIDINE DERIVATIVES AS CGRP RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2011-01-12 EP disclosed
WO-2009126530-A2 CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-15 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
US-20090258866-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2009-10-15 US 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 (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-20120010402-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP11B1 702/4885CYP11B2 657/4885CYP19A1 317/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CYP11B1 702/4885CYP11B2 657/4885CYP19A1 317/4885

“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.