SCHEMBL16936754

SCHEMBL16936754

COc1ccc(Cn2nnnc2-c2c(I)ccc(Br)c2S(N)(=O)=O)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.43
ALDH1A1 P00352 6/20 0.39
PKM P14618 1/20 0.39
ERCC5 P28715 1/20 0.38
FEN1 P39748 1/20 0.38
TOP2A P11388 1/20 0.38
ALOX15 P16050 2/20 0.37
HTT P42858 1/20 0.37
GAA P10253 1/20 0.37
TSHR P16473 1/20 0.37
LMNA P02545 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.36
POLB P06746 2/20 0.36
RAB9A P51151 2/20 0.36
MEN1 O00255 1/20 0.36
NPC1 O15118 1/20 0.36
KMT2A Q03164 1/20 0.36
KDM4E B2RXH2 2/20 0.36
MAPT P10636 2/20 0.36
TDP1 Q9NUW8 1/20 0.36

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
SCHEMBL16936349 0.93 PTGS2 (0.41) PTGS2ALDH1A1PKMERCC5FEN1
SCHEMBL30489532 0.88 RET (0.41) LMNA
SCHEMBL16936721 0.88 RET (0.41) LMNA
SCHEMBL18226931 0.84 PTGS2 (0.43) PTGS2ALDH1A1PKMERCC5FEN1
SCHEMBL18342380 0.82 RET (0.46)
SCHEMBL16936260 0.81 PTGS2 (0.43) PTGS2ALDH1A1PKMERCC5FEN1
SCHEMBL16947297 0.81 PTGS2 (0.39) PTGS2ALDH1A1PKMERCC5FEN1
SCHEMBL16936324 0.80 NPC1 (0.48) L3MBTL1RAB9ANPC1
SCHEMBL20315214 0.80 LMNA (0.43) PTGS2ALDH1A1PKMLMNAL3MBTL1
SCHEMBL16936765 0.80 PTGS2 (0.42) PTGS2ALDH1A1PKMERCC5FEN1

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3313828-B1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-07-12 EP disclosed
EP-3313828-B1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-07-12 EP disclosed
EP-3313832-B1 3-TETRAZOLYL-BENZENE-1,2-DISULFONAMIDE DERIVATIVES AS METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME (US) 2021-02-24 EP disclosed
EP-3313832-B1 3-TETRAZOLYL-BENZENE-1,2-DISULFONAMIDE DERIVATIVES AS METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME (US) 2021-02-24 EP disclosed
US-10544130-B2 Metallo-beta-lactamase inhibitors MERCK SHARP & DOHME CORP. (US) 2020-01-28 US disclosed
US-20190144432-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-05-16 US disclosed
US-10227331-B2 Metallo-β-lactamase inhibitors MERCK SHARP & DOHME CORP. (US) 2019-03-12 US disclosed
US-10221163-B2 Metallo-beta-lactamase inhibitors MERCK SHARP & DOHME CORP. (US) 2019-03-05 US disclosed
US-20180244656-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2018-08-30 US disclosed
EP-3096754-B1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME (US) 2018-08-29 EP disclosed
EP-3313828-A1 METALLO-BETA-LACTAMASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2018-05-02 EP disclosed
US-9708336-B2 Metallo-beta-lactamase inhibitors MERCK SHARP & DOHME CORP. (US) 2017-07-18 US disclosed
US-9708336-B2 Metallo-beta-lactamase inhibitors MERCK SHARP & DOHME CORP. (US) 2017-07-18 US disclosed
WO-2016210215-A1 3-TETRAZOLYL-BENZENE-1,2-DISULFONAMIDE DERIVATIVES AS METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-12-29 WO disclosed
WO-2016210234-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-12-29 WO disclosed
EP-3096754-A1 METALLO-BETA-LACTAMASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2016-11-30 EP disclosed
US-20160333021-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-11-17 US disclosed
US-20160333021-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-11-17 US disclosed
WO-2015112441-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-07-30 WO disclosed
WO-2015112441-A1 METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-07-30 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 (6 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-10544130-B2 Metallo-beta-lactamase inhibitors MLX, ZFX, MMP12 PTGS2 3038/4885ALDH1A1 277/4885PKM 3517/4885
US-10221163-B2 Metallo-beta-lactamase inhibitors MLX, ZFX, MMP12 PTGS2 2982/4885ALDH1A1 259/4885PKM 3486/4885
US-20190144432-A1 METALLO-BETA-LACTAMASE INHIBITORS MLX, ZFX, MMP12 PTGS2 3038/4885ALDH1A1 277/4885PKM 3517/4885
US-10227331-B2 Metallo-β-lactamase inhibitors ALPI, GAA, ZFX PTGS2 2826/4885ALDH1A1 310/4885PKM 3559/4885
US-20180244656-A1 METALLO-BETA-LACTAMASE INHIBITORS MLX, ZFX, MMP12 PTGS2 2982/4885ALDH1A1 259/4885PKM 3486/4885
US-20160333021-A1 METALLO-BETA-LACTAMASE INHIBITORS MGAM, MGAM2, GAA PTGS2 1698/4885ALDH1A1 329/4885PKM 2536/4885

“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.