SCHEMBL3579413

SCHEMBL3579413

COc1cc(-c2cccc(-c3cccc(C(F)(F)F)n3)c2)cc([N+](=O)[O-])c1O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.42
KDM4E B2RXH2 1/20 0.42
ERN1 O75460 1/20 0.42
ABCB1 P08183 5/20 0.41
ABCC1 P33527 5/20 0.41
MAPT P10636 4/20 0.41
LMNA P02545 2/20 0.41
NPSR1 Q6W5P4 2/20 0.41
GRK6 P43250 1/20 0.41
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
ALOX5 P09917 1/20 0.40
POLB P06746 2/20 0.40
BLM P54132 2/20 0.40
TDP1 Q9NUW8 2/20 0.40
MEN1 O00255 1/20 0.40
ALDH1A1 P00352 1/20 0.40
THRB P10828 1/20 0.40
HTT P42858 1/20 0.40
RECQL P46063 1/20 0.40

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
SCHEMBL3581492 0.86 CRHBP (0.48) SMN1; SMN2KDM4EERN1ABCB1ABCC1
SCHEMBL3593087 0.79 FYN (0.48) SMN1; SMN2KDM4EMAPTLMNANPSR1
SCHEMBL1446971 0.76 ABCC1 (0.40) ERN1ABCB1ABCC1GRK6CRHBP
SCHEMBL4947992 0.75 ALOX5 (0.41) ERN1ABCB1ABCC1MAPTLMNA
SCHEMBL3590761 0.69 CRHBP (0.49) ERN1ABCC1MAPTCRHBPCRHR2
SCHEMBL16385157 0.68 MAPT (0.48) SMN1; SMN2KDM4EMAPTLMNANPSR1
SCHEMBL7374010 0.68 MAPT (0.66) SMN1; SMN2KDM4EMAPTLMNANPSR1
SCHEMBL3583560 0.68 MAPT (0.53) SMN1; SMN2KDM4EMAPTLMNAPOLB
SCHEMBL6716512 0.67 SDHB (0.65) KDM4EERN1MAPTLMNAALDH1A1
SCHEMBL16385160 0.66 ALDH1A1 (0.57) SMN1; SMN2KDM4EMAPTLMNANPSR1

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
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP 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 SMN1; SMN2 46/4885KDM4E 3648/4885ERN1 4399/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 SMN1; SMN2 46/4885KDM4E 3648/4885ERN1 4399/4885

“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.