SCHEMBL1668686

SCHEMBL1668686

N=C(N)c1cccc(C2CCNCC2)c1

nearest known ligand 0.54

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 6/20 0.54
SLC18A3 Q16572 1/20 0.50
SIGMAR1 Q99720 1/20 0.50
QDPR P09417 1/20 0.47
KMO O15229 1/20 0.44
PRSS1 P07477 3/20 0.43
PRSS2 P07478 3/20 0.43
PRSS3 P35030 3/20 0.43
C1S P09871 1/20 0.43
F2 P00734 1/20 0.43
PLG P00747 1/20 0.43
PARP1 P09874 1/20 0.42
KLK1 P06870 1/20 0.41
KLK5 Q9Y337 1/20 0.41
LOXL2 Q9Y4K0 1/20 0.41
NOS2 P35228 1/20 0.40
HTR6 P50406 1/20 0.40

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
Hydrochloric Acid SCHEMBL1865367 0.98 HTR2C (0.55) HTR2CSLC18A3SIGMAR1QDPRKMO
Trifluoroacetic Acid SCHEMBL1870349 0.88 HTR2C (0.50) HTR2CSLC18A3SIGMAR1KMOPRSS1
SCHEMBL30004901 0.84 PARP1 (0.55) HTR2CSLC18A3SIGMAR1QDPRKMO
Hydrochloric Acid SCHEMBL16210633 0.83 HTR2C (0.55) HTR2CSLC18A3SIGMAR1QDPRKMO
SCHEMBL1633310 0.79 KMO (0.71) HTR2CSLC18A3SIGMAR1QDPRKMO
SCHEMBL12577717 0.77 HTR2C (0.58) HTR2CSLC18A3SIGMAR1QDPRKMO
Hydrochloric Acid SCHEMBL6709116 0.77 KMO (0.69) HTR2CSLC18A3SIGMAR1QDPRKMO
SCHEMBL13645920 0.77 HTR2C (0.58) HTR2CSLC18A3SIGMAR1QDPRKMO
SCHEMBL24358736 0.77 PRSS1 (0.43) PRSS1PRSS2PRSS3F2PLG
Hydrochloric Acid SCHEMBL3864816 0.76 HTR2C (0.59) HTR2CSLC18A3SIGMAR1QDPRKMO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012154213-A1 COFLUORONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2012-11-15 WO claimed
EP-2485678-A1 COFERONS AND METHODS OF MAKING AND USING THEM Cornell University (US) 2012-08-15 EP claimed
WO-2011043817-A1 COFERONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2011-04-14 WO claimed
US-20140161729-A1 COFLUORONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2014-06-12 US disclosed
WO-2012154213-A1 COFLUORONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2012-11-15 WO disclosed
US-7947684-B2 anticoagulants; immunomoderators; antiinflammatory agents AVENTIS PHARMACEUTICALS INC. (US) 2011-05-24 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-20140161729-A1 COFLUORONS AND METHODS OF MAKING AND USING THEM TNFSF11, CD14, TNFRSF1A HTR2C 4487/4885SLC18A3 1273/4885SIGMAR1 1933/4885

“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.