SCHEMBL3582569

SCHEMBL3582569

COc1cc(-c2cnnc(-c3cccnc3C(F)(F)F)n2)cc([N+](=O)[O-])c1OC

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 5/20 0.39
TP53 P04637 3/20 0.39
TUBB4A P04350 1/20 0.39
TUBB P07437 1/20 0.39
TUBA3C P0DPH7 1/20 0.39
TUBA1B P68363 1/20 0.39
TUBA4A P68366 1/20 0.39
TUBB4B P68371 1/20 0.39
TUBB3 Q13509 1/20 0.39
TUBB2A Q13885 1/20 0.39
TUBB8 Q3ZCM7 1/20 0.39
TUBA3E Q6PEY2 1/20 0.39
TUBA1A Q71U36 1/20 0.39
TUBA1C Q9BQE3 1/20 0.39
TUBB6 Q9BUF5 1/20 0.39
TUBB2B Q9BVA1 1/20 0.39
TUBB1 Q9H4B7 1/20 0.39
ABCB1 P08183 2/20 0.38
ABCC1 P33527 2/20 0.38
S1PR1 P21453 2/20 0.38

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
SCHEMBL3590737 0.88 POLB (0.40) POLBTP53TUBB4ATUBBTUBA3C
SCHEMBL3591585 0.84 POLB (0.42) POLBTP53ABCB1ABCC1S1PR1
SCHEMBL28776332 0.83 POLB (0.41) POLBTP53ABCB1ABCC1S1PR1
SCHEMBL4949287 0.82 POLB (0.41) POLBTP53TUBB4ATUBBTUBA3C
SCHEMBL3583198 0.82 MAPT (0.39) POLBTP53MAPTALDH1A1LMNA
SCHEMBL1447868 0.82 TUBB4A (0.38) POLBTP53TUBB4ATUBBTUBA3C
SCHEMBL3581240 0.81 MAPT (0.40) POLBTP53TUBB4ATUBBTUBA3C
SCHEMBL1447237 0.80 ALDH1A1 (0.52) POLBMAPTALDH1A1LMNASMN1; SMN2
SCHEMBL3583254 0.79 ALDH1A1 (0.39) POLBTUBB4ATUBBTUBA3CTUBA1B
SCHEMBL3590792 0.79 TUBB4A (0.39) POLBTP53TUBB4ATUBBTUBA3C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
EP-2027091-B1 NEW PHARMACEUTICAL COMPOUNDS BIAL PORTELA & CA SA (PT) 2016-01-06 EP disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
CN-102816157-A Nitrocatechol derivatives as COMT inhibitors BIAL PORTELA & CA SA 2012-12-12 CN disclosed
CN-101454285-B Oxadiazole derivatives as comt inhibitors PORTELA & CA SA 2012-06-27 CN disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
CN-101454285-A Oxadiazole derivatives as comt inhibitors PORTELA & CA SA (PT) 2009-06-10 CN disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP disclosed
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 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-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 POLB 3382/4885TP53 4130/4885TUBB4A 1473/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 POLB 3382/4885TP53 4130/4885TUBB4A 1473/4885

“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.