SCHEMBL829168

SCHEMBL829168

O=C1CCC(c2cccc(F)c2F)CCC1O

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 4/20 0.38
CXCR2 P25025 1/20 0.36
TP53 P04637 1/20 0.36
HCRTR2 O43614 6/20 0.35
NOTUM Q6P988 1/20 0.35
HTR2C P28335 1/20 0.35
HTR2B P41595 1/20 0.35
TAS1R3 Q7RTX0 2/20 0.34
TAS1R1 Q7RTX1 2/20 0.34
TAS1R2 Q8TE23 1/20 0.34
NPSR1 Q6W5P4 1/20 0.33
HTR1A P08908 1/20 0.33
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
POLL Q9UGP5 1/20 0.33
DDB1 Q16531 1/20 0.33
CRBN Q96SW2 1/20 0.33

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
SCHEMBL29487575 0.80 HTR2C (0.40) CALCRLCXCR2TP53HCRTR2NOTUM
SCHEMBL2505519 0.80 HTR2C (0.40) CALCRLCXCR2TP53HCRTR2NOTUM
SCHEMBL12477783 0.80 HTR2C (0.47) HCRTR2NOTUMHTR2CHTR2BHTR1A
SCHEMBL8728194 0.79 CALCRL (0.43) CALCRLTP53HCRTR2NOTUMHTR2C
SCHEMBL28674645 0.79 CALCRL (0.43) CALCRLTP53HCRTR2NOTUMHTR2C
SCHEMBL828831 0.79 HTR2C (0.41) CALCRLTP53HCRTR2NOTUMHTR2C
SCHEMBL8724509 0.79 CALCRL (0.43) CALCRLTP53HCRTR2NOTUMHTR2C
SCHEMBL8724510 0.75 HCRTR2 (0.37) CALCRLCXCR2TP53HCRTR2NOTUM
SCHEMBL8728213 0.74 CALCRL (0.41) CALCRLTP53HCRTR2NOTUMHTR2C
SCHEMBL28247605 0.73 HTR2C (0.44) TP53HCRTR2HTR2CHTR2BHTR1A

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 CALCRL 1/4885CXCR2 164/4885TP53 3626/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CALCRL 1/4885CXCR2 164/4885TP53 3626/4885

“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.