SCHEMBL4047755

SCHEMBL4047755

O=C(O)N1CCC(NCCc2cccnc2[N+](=O)[O-])CC1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DRD4 P21917 2/20 0.39
C3AR1 Q16581 2/20 0.39
SIGMAR1 Q99720 1/20 0.39
ALDH1A1 P00352 6/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
KDM4E B2RXH2 4/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
THRB P10828 1/20 0.38
ELANE P08246 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
GRIN2B Q13224 1/20 0.36
TDP1 Q9NUW8 1/20 0.36

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
SCHEMBL4045990 0.85 GPR119 (0.47) ALDH1A1L3MBTL1KDM4E
SCHEMBL4051244 0.83 SMN1; SMN2 (0.45) DRD4SIGMAR1ALDH1A1L3MBTL1KDM4E
SCHEMBL1813802 0.83 ALDH1A1 (0.55) DRD4SIGMAR1ALDH1A1L3MBTL1KDM4E
SCHEMBL1813803 0.83 ALDH1A1 (0.55) DRD4SIGMAR1ALDH1A1L3MBTL1KDM4E
SCHEMBL2102675 0.74 DRD4 (0.47) DRD4ALDH1A1KDM4EMEN1KMT2A
SCHEMBL17870716 0.74 ALDH1A1 (0.44) ALDH1A1KDM4EMEN1KMT2A
SCHEMBL17870715 0.74 ALDH1A1 (0.44) ALDH1A1KDM4EMEN1KMT2A
SCHEMBL17870726 0.74 ALDH1A1 (0.40) DRD4SIGMAR1ALDH1A1L3MBTL1KDM4E
SCHEMBL17870727 0.74 ALDH1A1 (0.40) DRD4SIGMAR1ALDH1A1L3MBTL1KDM4E
SCHEMBL16313687 0.72 DRD4 (0.46) DRD4ALDH1A1KDM4EMEN1KMT2A

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 DRD4 4004/4885C3AR1 162/4885SIGMAR1 907/4885

“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.