SCHEMBL18152997

SCHEMBL18152997

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

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.33
HPGDS O60760 1/20 0.32
ALDH1A1 P00352 2/20 0.32
SLC7A5 Q01650 1/20 0.32
CYP1A2 P05177 1/20 0.31
CYP2C9 P11712 1/20 0.31
FPR2 P25090 2/20 0.30
SCN9A Q15858 2/20 0.30
CA12 O43570 1/20 0.30
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30
CA9 Q16790 1/20 0.30
CA14 Q9ULX7 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
SCHEMBL16753610 0.80 DAO (0.47) GSK3BHPGDSALDH1A1SLC7A5CA12
SCHEMBL5857383 0.80 GSK3B (0.51) GSK3BHPGDSALDH1A1SLC7A5CA12
SCHEMBL15057163 0.78 CA12 (0.39) GSK3BALDH1A1CA12CA1CA2
SCHEMBL18153030 0.78 DAO (0.48) GSK3BALDH1A1CYP1A2CYP2C9
SCHEMBL15079197 0.78 GSK3B (0.42) GSK3BHPGDSALDH1A1SLC7A5CA12
SCHEMBL1753907 0.76 CES2 (0.53) GSK3BHPGDSALDH1A1CA12CA1
SCHEMBL18152995 0.76 GSK3B (0.44) GSK3BHPGDSALDH1A1SLC7A5CA12
SCHEMBL5856640 0.73 MAPT (0.44) GSK3BHPGDSALDH1A1SLC7A5CA12
SCHEMBL5292745 0.73 DAO (0.55) HPGDSALDH1A1CYP2C9
SCHEMBL160666 0.73 ALDH1A1 (0.36) HPGDSALDH1A1SLC7A5CYP2C9CA12

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-3283464-B1 FACTOR XIA INHIBITORS MERCK SHARP & DOHME (US) 2019-10-23 EP disclosed
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
US-20180079743-A1 FACTOR XIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2018-03-22 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
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 GSK3B 366/4885HPGDS 1463/4885ALDH1A1 3638/4885
US-10081617-B2 Factor XIa inhibitors F11, F2, TFPI GSK3B 366/4885HPGDS 1463/4885ALDH1A1 3638/4885

“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.