SCHEMBL3278151

SCHEMBL3278151

O=c1[nH]c(-c2ccccc2)nn1C1CC[N]CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 3/20 0.44
RAMP1 O60894 2/20 0.44
CTSS P25774 1/20 0.40
NSD3 Q9BZ95 1/20 0.39
BTK Q06187 1/20 0.37
HTR2A P28223 2/20 0.35
HTR2C P28335 2/20 0.35
HTR2B P41595 2/20 0.35
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
TYMP P19971 1/20 0.34
ADORA2A P29274 1/20 0.34
ADORA2B P29275 1/20 0.34
L3MBTL1 Q9Y468 2/20 0.33
HPGD P15428 1/20 0.33
ATM Q13315 1/20 0.33
POLB P06746 1/20 0.33
TNKS O95271 1/20 0.33
PARP1 P09874 1/20 0.33
TNKS2 Q9H2K2 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
SCHEMBL12219072 0.87 HPGD (0.46) CALCRLRAMP1CTSSNSD3HTR2A
SCHEMBL2257145 0.85 NSD3 (0.53) CALCRLRAMP1CTSSNSD3BTK
SCHEMBL12400695 0.83 CALCRL (0.47) CALCRLRAMP1CTSSNSD3BTK
SCHEMBL13313602 0.83 CALCRL (0.47) CALCRLRAMP1CTSSNSD3HTR2A
SCHEMBL13907972 0.83 CALCRL (0.47) CALCRLRAMP1CTSSNSD3BTK
Bicarbonate SCHEMBL5261153 0.82 NSD3 (0.50) CALCRLRAMP1CTSSNSD3HTR2A
SCHEMBL13801339 0.82 CALCRL (0.46) CALCRLRAMP1CTSSNSD3BTK
SCHEMBL3278017 0.81 CALCRL (0.55) CALCRLRAMP1CTSSL3MBTL1
SCHEMBL439501 0.80 CALCRL (0.45) CALCRLRAMP1CTSSNSD3PARP1
SCHEMBL404497 0.80 CALCRL (0.45) CALCRLRAMP1CTSSNSD3POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100152171-A1 CGRP Antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US claimed
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US claimed
US-20070244099-A1 CGRP Antagonists RUDOLF KLAUS 2007-10-18 US claimed
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2006-04-13 US claimed
EP-1558601-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP claimed
EP-1558600-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP claimed
US-20040132716-A1 CGRP antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-08 US claimed
WO-2004037811-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO claimed
WO-2004037810-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO claimed
US-20100152171-A1 CGRP Antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US disclosed
US-7700589-B2 CGRP antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-04-20 US disclosed
US-7595312-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-09-29 US disclosed
US-20070244099-A1 CGRP Antagonists RUDOLF KLAUS 2007-10-18 US disclosed
EP-1558601-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP disclosed
US-20040132716-A1 CGRP antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-08 US disclosed
WO-2004037810-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO disclosed
WO-2004037811-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO disclosed
EP-1163239-B1 MODIFIED AMINO-ACID AMIDES AS CGRP ANTAGONISTS BOEHRINGER INGELHEIM PHARMA (DE) 2003-05-28 EP disclosed
US-6313097-B1 TREATMENT OR PROPHYLAXIS OF MIGRAINE OR CLUSTER HEADACHES, NON-INSULIN-DEPENDENT DIABETES MELLITUS, INFLAMMATION, ALLERGIC RHINITIS, ASTHMA, MORPHINE TOLERANCE, MENOPAUSAL HOT FLASHES, DISEASES CHARACTERIZED BY EXCESSIVE VASODILATATION BOEHRINGER INGELHEIM PHARMA KG (DE) 2001-11-06 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 (5 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-20070244099-A1 CGRP Antagonists CALCRL, OPRL1, CALCA CALCRL 1/4885RAMP1 36/4885CTSS 1852/4885
US-20100152171-A1 CGRP Antagonists CALCRL, OPRL1, CALCA CALCRL 1/4885RAMP1 36/4885CTSS 1852/4885
US-20040132716-A1 CGRP antagonists OPRL1, HTR1D, CALCA CALCRL 4/4885RAMP1 17/4885CTSS 2112/4885
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CALCRL 1/4885RAMP1 84/4885CTSS 1067/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CALCRL 1/4885RAMP1 84/4885CTSS 1067/4885

“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.