SCHEMBL1446902

SCHEMBL1446902

COc1cc(-c2ccnn2-c2ccc[n+]([O-])c2C(F)(F)F)cc([N+](=O)[O-])c1OC

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.37
ALDH1A1 P00352 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
LMNA P02545 1/20 0.37
POLB P06746 6/20 0.37
TP53 P04637 3/20 0.34
TUBB4A P04350 1/20 0.34
TUBB P07437 1/20 0.34
TUBA3C P0DPH7 1/20 0.34
TUBA1B P68363 1/20 0.34
TUBA4A P68366 1/20 0.34
TUBB4B P68371 1/20 0.34
TUBB3 Q13509 1/20 0.34
TUBB2A Q13885 1/20 0.34
TUBB8 Q3ZCM7 1/20 0.34
TUBA3E Q6PEY2 1/20 0.34
TUBA1A Q71U36 1/20 0.34
TUBA1C Q9BQE3 1/20 0.34
TUBB6 Q9BUF5 1/20 0.34
TUBB2B Q9BVA1 1/20 0.34

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
SCHEMBL1447085 0.82 MAPT (0.39) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1447136 0.82 TTR (0.35) MAPTALDH1A1LMNAPOLBTP53
SCHEMBL1447389 0.78 MAPT (0.38) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1447064 0.76 ALDH1A1 (0.50) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1447423 0.74 POLB (0.40) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1448474 0.74 ABCB1 (0.37) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1446941 0.74 MAPT (0.39) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1446826 0.73 POLB (0.38) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL30105377 0.73 POLB (0.38) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL1447868 0.72 TUBB4A (0.38) MAPTALDH1A1SMN1; SMN2LMNAPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220388999-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL PORTELA & CA SA (PT) 2022-12-08 US disclosed
US-20200102295-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2020-04-02 US disclosed
US-10336740-B2 Nitrocatechol derivatives as COMT inhibitors BIAL—PORTELA & CA, S.A. (PT) 2019-07-02 US disclosed
US-20170362213-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & COMPANHIA, S.A. (PT) 2017-12-21 US disclosed
US-9550759-B2 Nitrocatechol derivatives as COMT inhibitors BIAL—PORTELA & CA, S.A. (PT) 2017-01-24 US disclosed
EP-1907382-B1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL PORTELA & CA SA (PT) 2015-05-27 EP disclosed
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS BIAL - PORTELA & CA, S.A. (PT) 2015-03-12 US disclosed
US-8907099-B2 Nitrocatechol derivatives as COMT inhibitors BIAL-PORTELA & CA, S.A. (PT) 2014-12-09 US disclosed
US-20120196904-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & CA., S.A. (PT) 2012-08-02 US disclosed
US-8168793-B2 Nitrocatechol derivatives as COMT inhibitors PORTELA & CA., S.A. (PT) 2012-05-01 US disclosed
EP-2301934-A1 Nitrocatechol derivatives as COMT inhibitors BIAL - Portela & Ca., S.A. (PT) 2011-03-30 EP disclosed
US-20090054437-A1 Nitrocatechol Derivatives as Comt Inhibitors PORTELA & CA., S.A. (PT) 2009-02-26 US disclosed
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 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-20170362213-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885SMN1; SMN2 202/4885
US-20150072977-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885SMN1; SMN2 202/4885
US-20220388999-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 664/4885ALDH1A1 137/4885SMN1; SMN2 216/4885
US-20090054437-A1 Nitrocatechol Derivatives as Comt Inhibitors COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885SMN1; SMN2 202/4885
US-10336740-B2 Nitrocatechol derivatives as COMT inhibitors COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885SMN1; SMN2 202/4885
US-20200102295-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 664/4885ALDH1A1 137/4885SMN1; SMN2 216/4885
US-20120196904-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS COMT, PNMT, OPRK1 MAPT 694/4885ALDH1A1 139/4885SMN1; SMN2 202/4885

“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.