SCHEMBL828517

SCHEMBL828517

O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 1.00
ADRB2 P07550 1/20 0.74
CYP3A4 P08684 1/20 0.74
RAMP1 O60894 1/20 0.56
CALCA P06881 1/20 0.56

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
SCHEMBL829244 1.00 CALCRL (1.00) CALCRLADRB2CYP3A4RAMP1CALCA
SCHEMBL828503 0.92 CALCRL (0.85) CALCRLADRB2CYP3A4
SCHEMBL1071205 0.92 CALCRL (0.85) CALCRLADRB2CYP3A4
SCHEMBL830460 0.92 CALCRL (0.85) CALCRLADRB2CYP3A4
SCHEMBL829336 0.92 CALCRL (0.84) CALCRLADRB2CYP3A4
SCHEMBL828697 0.92 CALCRL (0.84) CALCRLADRB2CYP3A4
SCHEMBL830435 0.90 CALCRL (0.81) CALCRLADRB2CYP3A4
SCHEMBL829215 0.90 CALCRL (0.81) CALCRLADRB2CYP3A4
SCHEMBL829990 0.90 CALCRL (0.81) CALCRLADRB2CYP3A4
SCHEMBL828596 0.90 CALCRL (0.81) CALCRLADRB2CYP3A4

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 14 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 claimed
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
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

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 CALCRL 1/4885ADRB2 46/4885CYP3A4 3571/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CALCRL 1/4885ADRB2 46/4885CYP3A4 3571/4885

“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.