SCHEMBL17606998

SCHEMBL17606998

CC(CC(=O)CC(=O)O)(N[S@+]([O-])C(C)(C)C)c1cc(Br)ccc1F

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 1/20 0.36
RBP4 P02753 1/20 0.36
PTGFR P43088 5/20 0.34
BACE1 P56817 2/20 0.32
NPC1 O15118 1/20 0.32
ALDH1A1 P00352 1/20 0.32
LMNA P02545 1/20 0.32
RAB9A P51151 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
TBXA2R P21731 2/20 0.31
IDO1 P14902 1/20 0.30
TDO2 P48775 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
SCHEMBL17364083 0.93 PTGDR2 (0.38) PTGDR2RBP4PTGFRBACE1NPC1
SCHEMBL15994984 0.88 BACE1 (0.35) PTGDR2RBP4PTGFRBACE1NPC1
SCHEMBL17004603 0.86 BACE1 (0.36) PTGDR2BACE1NPC1ALDH1A1LMNA
SCHEMBL17004602 0.86 BACE1 (0.36) PTGDR2BACE1NPC1ALDH1A1LMNA
SCHEMBL17004601 0.86 BACE1 (0.36) PTGDR2BACE1NPC1ALDH1A1LMNA
SCHEMBL19296129 0.86 BACE1 (0.35) PTGDR2BACE1ALDH1A1LMNA
SCHEMBL15999901 0.84 ALDH1A1 (0.34) BACE1ALDH1A1LMNARAB9ASMN1; SMN2
SCHEMBL15991534 0.84 BACE1 (0.45) PTGDR2RBP4BACE1NPC1ALDH1A1
SCHEMBL21433323 0.84 BACE1 (0.45) PTGDR2RBP4BACE1NPC1ALDH1A1
SCHEMBL2591587 0.83 BACE1 (0.36) PTGDR2BACE1ALDH1A1LMNA

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-3194396-B1 DIAZINE-FUSED AMIDINE COMPOUNDS AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE MERCK SHARP & DOHME (US) 2019-04-17 EP disclosed
US-9868738-B2 Diazine-fused amidines as BACE inhibitors, compositions, and their use MERCK SHARP & DOHME CORP. (US) 2018-01-16 US disclosed
US-20170247377-A1 DIAZINE-FUSED AMIDINES AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE MERCK SHARP & DOHME CORP. (US) 2017-08-31 US disclosed
EP-3194396-A1 DIAZINE-FUSED AMIDINE COMPOUNDS AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE Merck Sharp & Dohme Corp. (US) 2017-07-26 EP disclosed
WO-2016044120-A1 DIAZINE-FUSED AMIDINE COMPOUNDS AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE MERCK SHARP & DOHME CORP. (US) 2016-03-24 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-20170247377-A1 DIAZINE-FUSED AMIDINES AS BACE INHIBITORS, COMPOSITIONS, AND THEIR USE BACE1, BACE2, APP PTGDR2 2966/4885RBP4 2600/4885PTGFR 3254/4885

“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.