SCHEMBL3854423

SCHEMBL3854423

CONC(Cc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PLA2G2A P14555 4/20 0.49
HDAC1 Q13547 3/20 0.47
HDAC6 Q9UBN7 3/20 0.47
GFER P55789 1/20 0.47
PPARG P37231 5/20 0.47
PTGDR2 Q9Y5Y4 2/20 0.46
ADAM17 P78536 3/20 0.44
HDAC3 O15379 1/20 0.43
HDAC2 Q92769 1/20 0.43
HDAC10 Q969S8 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
NCOR2 Q9Y618 1/20 0.43
PLA2G1B P04054 1/20 0.42
THRA P10827 1/20 0.42
THRB P10828 1/20 0.42

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
SCHEMBL3854426 1.00 PLA2G2A (0.49) PLA2G2AHDAC1HDAC6GFERPPARG
SCHEMBL3853782 0.90 PLA2G2A (0.53) PLA2G2AHDAC1HDAC6GFERPPARG
SCHEMBL3853784 0.90 PLA2G2A (0.53) PLA2G2AHDAC1HDAC6GFERPPARG
SCHEMBL3855369 0.89 PLA2G2A (0.51) PLA2G2AHDAC1HDAC6GFERPTGDR2
SCHEMBL3855368 0.89 PLA2G2A (0.51) PLA2G2AHDAC1HDAC6GFERPTGDR2
SCHEMBL3858100 0.89 ADAM17 (0.56) PLA2G2AGFERPPARGPTGDR2ADAM17
SCHEMBL3858097 0.89 ADAM17 (0.56) PLA2G2AGFERPPARGPTGDR2ADAM17
SCHEMBL3858120 0.85 ADAM17 (0.44) PLA2G2AGFERPPARGADAM17
SCHEMBL3858116 0.85 ADAM17 (0.44) PLA2G2AGFERPPARGADAM17
SCHEMBL3849889 0.83 PPARG (0.53) PLA2G2APPARGADAM17PLA2G1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7576222-B2 N-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-1-(2-fluorobenzyl)-5-methoxy-2-methyltryptophan; for treatment of rheumatoid arthritis, juvenile rheumatoid arthritis, ulcerative colitis, or Crohn's disease WYETH (US) 2009-08-18 US disclosed
US-20060160884-A1 Alkynyl-containing tryptophan derivative inhibitors of tace/matrix metalloproteinase WYETH (US) 2006-07-20 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 (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-20060160884-A1 Alkynyl-containing tryptophan derivative inhibitors of tace/matrix metalloproteinase ADAM17, TPSAB1, ADAM10 PLA2G2A 3197/4885HDAC1 589/4885HDAC6 571/4885

“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.