SCHEMBL3307097

SCHEMBL3307097

CCCCC(C(=O)O)N1CCN(C2CCNCC2)CC1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.50
ITGB3 P05106 5/20 0.39
ITGA2B P08514 5/20 0.39
ALDH1A1 P00352 3/20 0.39
TSHR P16473 2/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
GNAI3 P08754 6/20 0.36
GNAO1 P09471 6/20 0.36
GNAI1 P63096 6/20 0.36
ARG1 P05089 1/20 0.34
ARG2 P78540 1/20 0.34
KDM4E B2RXH2 2/20 0.33
ALOX15 P16050 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
SCHEMBL1206066 0.86 SIGMAR1 (0.50) SIGMAR1ITGB3ITGA2BALDH1A1TSHR
SCHEMBL28816385 0.82 SIGMAR1 (0.59) SIGMAR1ITGB3ITGA2BMEN1KMT2A
SCHEMBL598086 0.78 SIGMAR1 (0.52) SIGMAR1ITGB3ITGA2BALDH1A1TSHR
SCHEMBL3311740 0.76 SMN1; SMN2 (0.53) ALDH1A1TSHRKMT2AKDM4E
SCHEMBL1207210 0.74 SIGMAR1 (0.44) SIGMAR1ALDH1A1TSHRKMT2AKDM4E
SCHEMBL29364909 0.74 SIGMAR1 (0.50) SIGMAR1ITGB3ITGA2BMEN1KMT2A
Hydrochloric Acid SCHEMBL8479792 0.74 KMT2A (0.41) ITGB3ITGA2BALDH1A1TSHRMEN1
SCHEMBL22500187 0.73 SIGMAR1 (0.48) SIGMAR1ALDH1A1NPSR1
SCHEMBL29004649 0.73 SIGMAR1 (0.48) SIGMAR1
Hydrochloric Acid SCHEMBL1461790 0.73 SMN1; SMN2 (0.49) ALDH1A1TSHRKMT2AKDM4E

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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-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 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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA SIGMAR1 402/4885ITGB3 3048/4885ITGA2B 3269/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA SIGMAR1 402/4885ITGB3 3048/4885ITGA2B 3269/4885

“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.