SCHEMBL3583790

SCHEMBL3583790

COc1cc(-c2coc(-c3cccnc3C(F)(F)F)c2C(=O)O)cc([N+](=O)[O-])c1OC

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 6/20 0.37
ABCC1 P33527 4/20 0.37
DHODH Q02127 1/20 0.36
MAPT P10636 4/20 0.36
LMNA P02545 3/20 0.36
ALDH1A1 P00352 2/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
BRD4 O60885 1/20 0.35
TUBB4A P04350 2/20 0.35
TUBB P07437 2/20 0.35
TUBA3C P0DPH7 2/20 0.35
TUBA1B P68363 2/20 0.35
TUBA4A P68366 2/20 0.35
TUBB4B P68371 2/20 0.35
TUBB3 Q13509 2/20 0.35
TUBB2A Q13885 2/20 0.35
TUBB8 Q3ZCM7 2/20 0.35
TUBA3E Q6PEY2 2/20 0.35
TUBA1A Q71U36 2/20 0.35
TUBA1C Q9BQE3 2/20 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
SCHEMBL3583793 1.00 ABCB1 (0.37) ABCB1ABCC1DHODHMAPTLMNA
SCHEMBL3587932 0.89 MAPT (0.38) ABCB1ABCC1MAPTLMNAALDH1A1
SCHEMBL27764483 0.84 DHODH (0.39) DHODHMAPTLMNAALDH1A1SMN1; SMN2
SCHEMBL3581240 0.79 MAPT (0.40) DHODHMAPTLMNAALDH1A1SMN1; SMN2
SCHEMBL3590792 0.78 TUBB4A (0.39) ABCB1ABCC1MAPTLMNAALDH1A1
SCHEMBL1447237 0.78 ALDH1A1 (0.52) MAPTLMNAALDH1A1SMN1; SMN2L3MBTL1
SCHEMBL4949287 0.76 POLB (0.41) MAPTLMNAALDH1A1SMN1; SMN2TUBB4A
SCHEMBL3591585 0.76 POLB (0.42) ABCB1ABCC1MAPTLMNAALDH1A1
SCHEMBL3590737 0.76 POLB (0.40) ABCB1ABCC1MAPTLMNAALDH1A1
SCHEMBL3876154 0.76 ALDH1A1 (0.41) MAPTLMNAALDH1A1SMN1; 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 8 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-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

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 ABCB1 14/4885ABCC1 606/4885DHODH 1071/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 ABCB1 14/4885ABCC1 606/4885DHODH 1071/4885

“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.