SCHEMBL828488

SCHEMBL828488

N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21

nearest known ligand 0.45

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 9/20 0.45
HTR1A P08908 4/20 0.39
SLC6A2 P23975 4/20 0.39
SLC6A4 P31645 4/20 0.39
DRD2 P14416 1/20 0.35
DRD3 P35462 1/20 0.35
SLC6A3 Q01959 2/20 0.34
HTR2C P28335 1/20 0.33
HTR2B P41595 1/20 0.33
P2RX7 Q99572 3/20 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
SCHEMBL829944 1.00 CALCRL (0.45) CALCRLHTR1ASLC6A2SLC6A4DRD2
SCHEMBL829943 1.00 CALCRL (0.45) CALCRLHTR1ASLC6A2SLC6A4DRD2
SCHEMBL16616045 1.00 CALCRL (0.45) CALCRLHTR1ASLC6A2SLC6A4DRD2
SCHEMBL16624588 1.00 CALCRL (0.45) CALCRLHTR1ASLC6A2SLC6A4DRD2
SCHEMBL828424 0.85 CALCRL (0.47) CALCRLHTR1ASLC6A2SLC6A4P2RX7
SCHEMBL828501 0.85 CALCRL (0.45) CALCRLHTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL828317 0.85 CALCRL (0.47) CALCRLHTR1ASLC6A2SLC6A4P2RX7
SCHEMBL831006 0.85 CALCRL (0.47) CALCRLHTR1ASLC6A2SLC6A4P2RX7
SCHEMBL828702 0.85 CALCRL (0.47) CALCRLHTR1ASLC6A2SLC6A4P2RX7
SCHEMBL31539215 0.85 CALCRL (0.47) CALCRLHTR1ASLC6A2SLC6A4P2RX7

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2846801-B1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-04-05 EP disclosed
EP-2846801-B1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-04-05 EP disclosed
US-9227973-B2 Pyridine CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-01-05 US disclosed
US-9227973-B2 Pyridine CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-01-05 US disclosed
US-9227973-B2 Pyridine CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-01-05 US disclosed
US-20150099771-A1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2015-04-09 US disclosed
US-20150099771-A1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2015-04-09 US disclosed
US-20150099771-A1 PYRIDINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2015-04-09 US disclosed
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-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 (3 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 1/4885HTR1A 239/4885SLC6A2 1379/4885
US-20150099771-A1 PYRIDINE CGRP RECEPTOR ANTAGONISTS CALCRL, P2RX3, P2RY1 CALCRL 1/4885HTR1A 95/4885SLC6A2 856/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CALCRL 1/4885HTR1A 239/4885SLC6A2 1379/4885

“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.