SCHEMBL3584737

SCHEMBL3584737

Cc1cnc(C)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)no2)c1C(F)(F)F

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.48
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
MAPT P10636 3/20 0.40
ERN1 O75460 1/20 0.37
S1PR1 P21453 1/20 0.37
POLB P06746 4/20 0.36
TP53 P04637 1/20 0.36
TTR P02766 1/20 0.35
GAA P10253 1/20 0.35

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
SCHEMBL3593101 0.82 COMT (0.49) COMTNPC1RAB9AMAPTERN1
SCHEMBL3593513 0.79 COMT (0.47) COMTNPC1RAB9AMAPTPOLB
SCHEMBL3596419 0.78 COMT (0.47) COMTNPC1RAB9AMAPTS1PR1
SCHEMBL3588577 0.77 COMT (0.55) COMTNPC1RAB9AMAPTERN1
SCHEMBL3586303 0.77 COMT (0.48) COMTNPC1RAB9AMAPTS1PR1
SCHEMBL3587756 0.77 COMT (0.49) COMTNPC1RAB9AMAPTPOLB
SCHEMBL3594046 0.77 COMT (0.46) COMTNPC1RAB9AMAPTS1PR1
SCHEMBL1446844 0.76 COMT (0.56) COMTNPC1RAB9AMAPTERN1
SCHEMBL3587510 0.75 COMT (0.56) COMTNPC1RAB9AMAPTERN1
SCHEMBL1447359 0.75 COMT (0.49) COMTNPC1RAB9AMAPTS1PR1

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-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 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-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 COMT 10/4885NPC1 90/4885RAB9A 2812/4885

“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.