SCHEMBL441810

SCHEMBL441810

O=C(NCc1nc(C2CC2)no1)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)nn1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 1/20 0.44
TRPA1 O75762 2/20 0.40
MAPT P10636 3/20 0.39
TP53 P04637 2/20 0.39
KCNH2 Q12809 1/20 0.39
SCN5A Q14524 1/20 0.39
SCN2A Q99250 1/20 0.39
SCN10A Q9Y5Y9 1/20 0.39
THRB P10828 2/20 0.39
GABRA5 P31644 1/20 0.38
CNR2 P34972 5/20 0.37
HDAC1 Q13547 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
HDAC6 Q9UBN7 1/20 0.35
HDAC5 Q9UQL6 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
SCHEMBL411127 0.87 MAPT (0.42) CNR1MAPTTP53KCNH2SCN5A
SCHEMBL16927393 0.87 CNR1 (0.41) CNR1TRPA1MAPTTP53KCNH2
SCHEMBL410639 0.85 CNR1 (0.44) CNR1TP53KCNH2SCN5ASCN2A
SCHEMBL412410 0.84 CNR1 (0.44) CNR1TP53KCNH2SCN5ASCN2A
SCHEMBL412180 0.82 CNR1 (0.44) CNR1MAPTTP53THRBCNR2
SCHEMBL412290 0.81 CNR1 (0.43) CNR1MAPTTP53KCNH2SCN5A
SCHEMBL412278 0.79 KCNH2 (0.42) CNR1MAPTTP53KCNH2SCN5A
SCHEMBL412045 0.79 CNR1 (0.42) CNR1MAPTTP53KCNH2SCN5A
SCHEMBL411097 0.78 NPC1 (0.43) CNR1MAPTTP53KCNH2SCN5A
SCHEMBL412251 0.77 NPC1 (0.53) CNR1TP53KCNH2SCN5ASCN2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US claimed
EP-2613785-B1 HETEROARYLMETHYL AMIDES HOFFMANN LA ROCHE (CH) 2015-07-29 EP disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-20140194436-A1 HETEROARYLMETHYL AMIDES HOFFMANN-LA ROCHE INC. (US) 2014-07-10 US disclosed
US-20140194436-A1 HETEROARYLMETHYL AMIDES HOFFMANN-LA ROCHE INC. (US) 2014-07-10 US disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
WO-2012032018-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 WO 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 (2 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-20140194436-A1 HETEROARYLMETHYL AMIDES APOB, LDLR, HMGCR CNR1 269/4885TRPA1 4590/4885MAPT 4619/4885
US-20120065212-A1 HETEROARYLMETHYL AMIDES APOB, LDLR, HMGCR CNR1 269/4885TRPA1 4590/4885MAPT 4619/4885

“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.