SCHEMBL4046485

SCHEMBL4046485

O=[N+]([O-])C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.56
BCHE P06276 3/20 0.55
ACHE P22303 3/20 0.55
BACE1 P56817 3/20 0.55
SIGMAR1 Q99720 5/20 0.52
MAPT P10636 1/20 0.51
PKM P14618 1/20 0.51
RAB9A P51151 1/20 0.51
TMEM97 Q5BJF2 2/20 0.49
DPP7 Q9UHL4 1/20 0.49
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
HTT P42858 1/20 0.48
DRD4 P21917 1/20 0.48

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
SCHEMBL5102012 0.89 SIGMAR1 (0.57) MAPK1BCHEACHEBACE1SIGMAR1
SCHEMBL2101372 0.85 POLB (0.42) SIGMAR1RAB9AMEN1KMT2AHTT
SCHEMBL5094770 0.77 ACHE (0.57) BCHEACHEBACE1SIGMAR1DPP7
SCHEMBL278631 0.75 ACHE (0.62) BCHEACHEBACE1SIGMAR1DPP7
SCHEMBL13327265 0.75 MAPK1 (0.60) MAPK1BCHEACHEBACE1SIGMAR1
SCHEMBL3960093 0.74 SIGMAR1 (0.56) BCHEACHEBACE1SIGMAR1DPP7
SCHEMBL2315603 0.74 SIGMAR1 (0.60) SIGMAR1TMEM97DPP7KMT2ADRD4
Hydrochloric Acid SCHEMBL9785794 0.74 ACHE (0.60) BCHEACHEBACE1SIGMAR1DPP7
Hydrochloric Acid SCHEMBL9785708 0.72 ACHE (0.59) BCHEACHEBACE1SIGMAR1DPP7
SCHEMBL3471796 0.72 ACHE (0.59) MAPK1BCHEACHEBACE1SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2013214-B1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2015-06-24 EP disclosed
EP-2013214-A2 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2009-01-14 EP disclosed
US-7470680-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2008-12-30 US disclosed
WO-2007131020-A2 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-11-15 WO disclosed
US-20070259851-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2007-11-08 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 (1 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-20070259851-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS CALCR, BDKRB2, CALCRL MAPK1 1541/4885BCHE 1082/4885ACHE 699/4885

“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.