SCHEMBL2600698

SCHEMBL2600698

C[C@@H](Cc1ccccc1)[C@@H](CCl)OS(C)(=O)=O

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 1/20 0.43
TRPA1 O75762 2/20 0.42
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
TAAR1 Q96RJ0 5/20 0.38
SLC6A2 P23975 2/20 0.38
SIGMAR1 Q99720 2/20 0.38
MAOA P21397 1/20 0.38
SLC6A4 P31645 1/20 0.38
SLC6A3 Q01959 1/20 0.38
CYP2A6 P11509 1/20 0.38
ADORA2A P29274 1/20 0.38
ADORA1 P30542 1/20 0.38
PTGES2 Q9H7Z7 1/20 0.37
SLC18A2 Q05940 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
CYP24A1 Q07973 1/20 0.35

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
SCHEMBL22441312 0.78 TAAR1 (0.47) CYP2D6TRPA1MEN1KMT2ATAAR1
SCHEMBL21378558 0.78 TAAR1 (0.47) CYP2D6TRPA1MEN1KMT2ATAAR1
SCHEMBL3589541 0.78 TAAR1 (0.47) CYP2D6TRPA1MEN1KMT2ATAAR1
SCHEMBL7987728 0.76 TAAR1 (0.43) CYP2D6MEN1KMT2ATAAR1SLC6A2
SCHEMBL18995753 0.75 TAAR1 (0.47) MEN1KMT2ATAAR1SLC6A2SIGMAR1
SCHEMBL2600696 0.75 TRPA1 (0.46) CYP2D6TRPA1NPC1RAB9A
SCHEMBL14341043 0.75 TRPA1 (0.46) CYP2D6TRPA1NPC1RAB9A
SCHEMBL9023752 0.75 CYP24A1 (0.41) CYP2D6MEN1KMT2ATAAR1SLC6A2
SCHEMBL16550740 0.75 MEN1 (0.40) CYP2D6MEN1KMT2ATAAR1SLC6A2
SCHEMBL7420387 0.72 CA1 (0.39) CYP2D6MEN1KMT2ATAAR1SLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130116457-A1 CLEAN, HIGH-YIELD PREPARATION OF S,S AND R,S AMINO ACID ISOSTERES AEROJET FINE CHEMICALS LLC (US) 2013-05-09 US disclosed
US-8163933-B2 Clean, high-yield preparation of S,S and R,S amino acid isosteres AMPAC FINE CHEMICALS LLC (US) 2012-04-24 US disclosed
US-20090012303-A1 CLEAN, HIGH-YIELD PREPARATION OF S,S AND R,S AMINO ACID ISOSTERES AEROJET FINE CHEMICALS LLC (US) 2009-01-08 US disclosed
US-7309803-B2 Clean, High-yield preparation of S,S and R,S amino acid isosteres AEROJET FINE CHEMICALS LLC (US) 2007-12-18 US 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-20090012303-A1 CLEAN, HIGH-YIELD PREPARATION OF S,S AND R,S AMINO ACID ISOSTERES SRMS, HCK, BHMT2 CYP2D6 1814/4885TRPA1 4425/4885MEN1 2911/4885
US-20130116457-A1 CLEAN, HIGH-YIELD PREPARATION OF S,S AND R,S AMINO ACID ISOSTERES SRMS, HCK, BHMT2 CYP2D6 1814/4885TRPA1 4425/4885MEN1 2911/4885

“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.