SCHEMBL18153030

SCHEMBL18153030

CC(Br)C(=O)c1csc(C(=O)O)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DAO P14920 7/20 0.48
ALAD P13716 2/20 0.41
GSK3B P49841 2/20 0.38
ALDH1A1 P00352 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
CES2 O00748 1/20 0.34
CES1 P23141 1/20 0.34
TP53 P04637 1/20 0.34
LDHA P00338 1/20 0.34
HDAC4 P56524 2/20 0.32
HDAC6 Q9UBN7 2/20 0.32
MAPT P10636 2/20 0.32
KDM4E B2RXH2 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32

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
SCHEMBL10161068 0.85 DAO (0.52) DAOALADGSK3BALDH1A1CES2
SCHEMBL10513838 0.78 DAO (0.57) DAOALDH1A1CYP1A2CYP2C9TP53
SCHEMBL18152997 0.78 GSK3B (0.33) GSK3BALDH1A1CYP1A2CYP2C9
SCHEMBL11169960 0.77 HTT (0.37) DAOGSK3BALDH1A1CYP1A2CYP2C9
SCHEMBL10352202 0.76 DAO (0.55) DAOGSK3BALDH1A1CYP1A2CYP2C9
SCHEMBL71474 0.76 DAO (0.58) DAOALADGSK3BCES2CES1
SCHEMBL5357129 0.75 GSK3B (0.61) DAOALADGSK3BALDH1A1CES2
SCHEMBL7892513 0.72 DAO (0.53) DAOALADGSK3BALDH1A1TP53
SCHEMBL10351531 0.70 DAO (0.57) DAOGSK3BALDH1A1CYP1A2CYP2C9
SCHEMBL7894090 0.70 DAO (0.52) DAOALADGSK3BALDH1A1HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3283464-B1 FACTOR XIA INHIBITORS MERCK SHARP & DOHME (US) 2019-10-23 EP disclosed
US-10081617-B2 Factor XIa inhibitors MERCK SHARP & DOHME CORP. (US) 2018-09-25 US disclosed
US-20180079743-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2018-03-22 US disclosed
EP-3283464-A1 FACTOR XIa INHIBITORS Merck Sharp & Dohme Corp. (US) 2018-02-21 EP disclosed
WO-2016168098-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-10-20 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 (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-20180079743-A1 FACTOR XIa INHIBITORS F11, F2, TFPI DAO 1682/4885ALAD 4256/4885GSK3B 366/4885
US-10081617-B2 Factor XIa inhibitors F11, F2, TFPI DAO 1682/4885ALAD 4256/4885GSK3B 366/4885

“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.