SCHEMBL889013

SCHEMBL889013

O=C(OCc1ccccc1)N1CCCC1CNc1ncc(Br)cn1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GRIN2B Q13224 5/20 0.53
PREP P48147 4/20 0.48
TSHR P16473 2/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
KDM4E B2RXH2 1/20 0.46
LMNA P02545 1/20 0.46
CYP3A4 P08684 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
CTRB1 P17538 1/20 0.45
ALDH1A1 P00352 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44

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
SCHEMBL889092 0.90 GRIN2B (0.53) GRIN2BPREPTSHRL3MBTL1KDM4E
SCHEMBL1597775 0.84 HCRTR2 (0.48) GRIN2BTSHRALDH1A1NPSR1
SCHEMBL1597774 0.84 HCRTR2 (0.48) GRIN2BTSHRALDH1A1NPSR1
SCHEMBL12567192 0.82 TSHR (0.62) PREPTSHRL3MBTL1KDM4ELMNA
SCHEMBL1598802 0.81 CYP2D6 (0.46) CYP2D6ALDH1A1
SCHEMBL34473807 0.79 PREP (0.54) PREPTSHRL3MBTL1KDM4ELMNA
SCHEMBL22158059 0.79 PREP (0.54) PREPTSHRL3MBTL1KDM4ELMNA
SCHEMBL13060873 0.79 PREP (0.54) PREPTSHRL3MBTL1KDM4ELMNA
SCHEMBL12810103 0.79 FPR3 (0.49) CYP2D6ALDH1A1
SCHEMBL4260135 0.79 VNN1 (0.48)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110064697-A1 HEPATITIS C VIRUS INHIBITORS ENANTA PHARMACEUTICALS, INC. 2011-03-17 US disclosed
US-20110064697-A1 HEPATITIS C VIRUS INHIBITORS ENANTA PHARMACEUTICALS, INC. 2011-03-17 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-20110064697-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, EIF2AK2, SLC10A1 GRIN2B 4821/4885PREP 519/4885TSHR 4674/4885

“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.