SCHEMBL836788

SCHEMBL836788

O=C(CCc1ccccc1)Nc1cnc2c(c1)CC1(C2)C(=O)Nc2ncccc21

nearest known ligand 0.55

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 16/20 0.55
RAMP1 O60894 8/20 0.55
ADM2 Q7Z4H4 4/20 0.55
RAMP3 O60896 1/20 0.54
CALCR P30988 1/20 0.54
CALCB P10092 3/20 0.49

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
SCHEMBL2290842 0.89 ADM2 (0.68) CALCRLADM2CALCB
SCHEMBL846279 0.88 CALCRL (0.54) CALCRLRAMP1ADM2RAMP3CALCR
SCHEMBL3706135 0.86 CALCRL (0.56) CALCRLRAMP1ADM2RAMP3CALCR
SCHEMBL846702 0.83 CALCRL (0.59) CALCRLRAMP1ADM2RAMP3CALCR
SCHEMBL846704 0.80 CALCRL (0.55) CALCRLRAMP1RAMP3CALCR
SCHEMBL846254 0.79 CALCRL (0.56) CALCRLRAMP1ADM2RAMP3CALCR
SCHEMBL17881437 0.79 CALCRL (0.51) CALCRLRAMP1RAMP3CALCR
SCHEMBL846226 0.79 CALCRL (0.51) CALCRLRAMP1RAMP3CALCR
SCHEMBL846512 0.78 CALCRL (0.51) CALCRLRAMP1RAMP3CALCR
SCHEMBL12020696 0.78 ADM2 (0.53) CALCRLADM2CALCB

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-8143266-B2 Aryl heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp (US) 2012-03-27 US disclosed
US-8143266-B2 Aryl heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp (US) 2012-03-27 US disclosed
US-8143266-B2 Aryl heterocyclic CGRP receptor antagonists Merck, Sharp & Dohme Corp (US) 2012-03-27 US disclosed
US-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-05-13 US disclosed
US-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-05-13 US disclosed
US-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-05-13 US disclosed
WO-2008130524-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-10-30 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 (1 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-20100120809-A1 ARYL HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CCKBR CALCRL 4/4885RAMP1 40/4885ADM2 145/4885

“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.