SCHEMBL4948714

SCHEMBL4948714

COc1cc(-c2ccnc(C3=C(C(F)(F)F)N=CCC3=O)n2)cc([N+](=O)[O-])c1OC

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.37
ALDH1A1 P00352 2/20 0.37
LMNA P02545 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
TUBB4A P04350 2/20 0.36
TUBB P07437 2/20 0.36
TUBA3C P0DPH7 2/20 0.36
TUBA1B P68363 2/20 0.36
TUBA4A P68366 2/20 0.36
TUBB4B P68371 2/20 0.36
TUBB3 Q13509 2/20 0.36
TUBB2A Q13885 2/20 0.36
TUBB8 Q3ZCM7 2/20 0.36
TUBA3E Q6PEY2 2/20 0.36
TUBA1A Q71U36 2/20 0.36
TUBA1C Q9BQE3 2/20 0.36
TUBB6 Q9BUF5 2/20 0.36
TUBB2B Q9BVA1 2/20 0.36
TUBB1 Q9H4B7 2/20 0.36
POLB P06746 5/20 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
SCHEMBL4948740 0.83 TTR (0.37) MAPTALDH1A1LMNAPOLBTP53
SCHEMBL3590737 0.75 POLB (0.40) MAPTALDH1A1LMNASMN1; SMN2TUBB4A
SCHEMBL1448474 0.72 ABCB1 (0.37) MAPTALDH1A1LMNASMN1; SMN2TUBB4A
SCHEMBL4948554 0.70 EIF4E (0.38) MAPTLMNASMN1; SMN2POLBABCB1
SCHEMBL7371404 0.66 ERN1 (0.51) MAPTALDH1A1LMNASMN1; SMN2TUBB4A
SCHEMBL3582569 0.66 POLB (0.39) MAPTALDH1A1LMNASMN1; SMN2TUBB4A
SCHEMBL4948557 0.64 TTR (0.51) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL3581240 0.64 MAPT (0.40) MAPTALDH1A1LMNASMN1; SMN2TUBB4A
SCHEMBL3591585 0.64 POLB (0.42) MAPTALDH1A1LMNASMN1; SMN2POLB
SCHEMBL4949287 0.62 POLB (0.41) MAPTALDH1A1LMNASMN1; SMN2TUBB4A

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
EP-1907382-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS Portela & C.A. S.A (PT) 2008-04-09 EP disclosed
WO-2007013830-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & CA. S.A. (PT) 2007-02-01 WO disclosed