SCHEMBL17008917

SCHEMBL17008917

O=C1OCCc2c1ccc(Br)c2[N+](=O)[O-]

nearest known ligand 0.32

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.32
MAOB P27338 1/20 0.32
ALDH1A1 P00352 4/20 0.32
PDGFRB P09619 1/20 0.32
CDK2 P24941 1/20 0.32
KDR P35968 1/20 0.32
TYMS P04818 1/20 0.32
CYP3A4 P08684 1/20 0.31
TSHR P16473 1/20 0.31
S100A4 P26447 4/20 0.31
PTPRC P08575 3/20 0.31
BCHE P06276 2/20 0.31
ACHE P22303 2/20 0.31
CES1 P23141 2/20 0.31
PMM2 O15305 1/20 0.31
MPI P34949 1/20 0.31
TRPV1 Q8NER1 1/20 0.31
POLB P06746 1/20 0.30
PTGER4 P35408 1/20 0.30
KCNJ1 P48048 1/20 0.30

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
SCHEMBL2126356 0.80 TXNRD1 (0.38) ALDH1A1TYMSCYP3A4PMM2MPI
SCHEMBL18251571 0.76 HTR2A (0.39) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL25230927 0.75 GRIN2D (0.35) MAOAMAOBALDH1A1TYMSCYP3A4
SCHEMBL18251572 0.74 MAPT (0.35) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL14720202 0.74 ABCC9 (0.36) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL2731592 0.74 HSD11B1 (0.35) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL29758974 0.74 MAPT (0.35) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL2731628 0.74 KCNJ1 (0.41) MAOAMAOBALDH1A1PDGFRBCDK2
SCHEMBL13046531 0.73 S100A4 (0.47) ALDH1A1CYP3A4TSHRS100A4PTPRC
SCHEMBL17128311 0.72 PARP10 (0.51) MAOAMAOBALDH1A1PDGFRBCDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3104702-B1 FACTOR XIA INHIBITORS MERCK SHARP & DOHME LLC (US) 2022-08-10 EP disclosed
US-9676723-B2 Factor XIa inhibitors MERCK SHARP & DOHME CORP (US) 2017-06-13 US disclosed
US-9676723-B2 Factor XIa inhibitors MERCK SHARP & DOHME CORP (US) 2017-06-13 US disclosed
US-9676723-B2 Factor XIa inhibitors MERCK SHARP & DOHME CORP (US) 2017-06-13 US disclosed
EP-3104702-A1 FACTOR XIA INHIBITORS Merck Sharp & Dohme Corp. (US) 2016-12-21 EP disclosed
US-20160340315-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-11-24 US disclosed
US-20160340315-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-11-24 US disclosed
US-20160340315-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-11-24 US disclosed
WO-2015123091-A1 FACTOR XIA INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-08-20 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 (1 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-20160340315-A1 FACTOR XIa INHIBITORS F11, SERPINC1, TFPI MAOA 799/4885MAOB 830/4885ALDH1A1 3635/4885

“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.