SCHEMBL3583254

SCHEMBL3583254

COc1cc(-c2nnc(-c3cccnc3C(F)(F)F)n2C)cc([N+](=O)[O-])c1OC

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HSD11B1 P28845 5/20 0.38
TUBB4A P04350 1/20 0.38
TUBB P07437 1/20 0.38
TUBA3C P0DPH7 1/20 0.38
TUBA1B P68363 1/20 0.38
TUBA4A P68366 1/20 0.38
TUBB4B P68371 1/20 0.38
TUBB3 Q13509 1/20 0.38
TUBB2A Q13885 1/20 0.38
TUBB8 Q3ZCM7 1/20 0.38
TUBA3E Q6PEY2 1/20 0.38
TUBA1A Q71U36 1/20 0.38
TUBA1C Q9BQE3 1/20 0.38
TUBB6 Q9BUF5 1/20 0.38
TUBB2B Q9BVA1 1/20 0.38
TUBB1 Q9H4B7 1/20 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
SCHEMBL3872538 0.85 HSD11B1 (0.40) ALDH1A1LMNAMAPTHSD11B1MEN1
SCHEMBL3583261 0.82 KDM4E (0.40) ALDH1A1LMNAMAPTSMN1; SMN2HSD11B1
SCHEMBL1447389 0.82 MAPT (0.38) ALDH1A1LMNAMAPTSMN1; SMN2HSD11B1
SCHEMBL1447237 0.82 ALDH1A1 (0.52) ALDH1A1LMNAMAPTSMN1; SMN2MEN1
SCHEMBL3591585 0.80 POLB (0.42) ALDH1A1LMNAMAPTSMN1; SMN2MEN1
SCHEMBL3590737 0.80 POLB (0.40) ALDH1A1LMNAMAPTSMN1; SMN2TUBB4A
SCHEMBL3582569 0.79 POLB (0.39) ALDH1A1LMNAMAPTSMN1; SMN2TUBB4A
SCHEMBL28776332 0.79 POLB (0.41) ALDH1A1LMNAMAPTSMN1; SMN2MEN1
SCHEMBL4949287 0.78 POLB (0.41) ALDH1A1LMNAMAPTSMN1; SMN2TUBB4A
SCHEMBL3590792 0.78 TUBB4A (0.39) ALDH1A1LMNAMAPTSMN1; 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 ALDH1A1 1070/4885LMNA 2903/4885MAPT 310/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 ALDH1A1 1070/4885LMNA 2903/4885MAPT 310/4885

“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.